Pith. sign in

REVIEW 4 major objections 4 minor 86 references

Exploring the Complex Landscape of Entropy Stabilized Oxides

T0 review · 4 major / 4 minor · reviewed 2026-08-06 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read DFT-relaxed random-alloy models reveal that the five-cation oxide J14 is chemically homogeneous yet carries element-specific local distortions and a weak tendency for like cations to cluster.

desk verdict A competent multi-method local-structure study of J14 whose quantitative claims on weak like-cation SRO and a ~2 nm correlation length outrun the supporting statistics; worth refereeing, but those numbers should be treated as provisional until better grounded. read the letter →

arxiv 2507.03804 v2 pith:UTN6KTYK submitted 2025-07-04 cond-mat.mtrl-sci physics.chem-ph

Bo Jiang , De-Ye Lin , Gerald R. Bejger , Stephen C. Purdy , Yuanpeng Zhang , Xin Wang , Jon-Paul Maria , Christina M. Rost
show 1 more author
Katharine Page
This is my paper · ORCID
classification cond-mat.mtrl-sciphysics.chem-ph
keywords entropy-stabilizedoxidesshort-rangeorderlocallatticedistortionspecialquasirandomstructurespairdistributionfunctionreverseMonteCarloabinitiomoleculardynamicsJahn-Teller
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper sets out to determine whether the prototypical entropy-stabilized oxide J14 (Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O) is truly random at the atomic scale or carries hidden chemical short-range order and local lattice distortion. The authors argue that a 50-atom special quasirandom structure relaxed by density functional theory reproduces the measured neutron pair distribution function far better than a simple mixed-cation unit cell, cutting the low-r fit residual roughly in half. Combining small-box pair distribution function refinement, ab initio molecular dynamics, and reverse Monte Carlo fits of neutron total scattering plus EXAFS, they conclude that J14 is nearly chemically homogeneous yet hosts individualized cation environments, a Cu2+ Jahn-Teller distortion, a weak preference for like-cation neighbours, and lattice distortion correlated over about 2 nm. If correct, this picture matters because local order, even when weak, reduces the configurational entropy that is supposed to stabilize these materials and shapes their transport, magnetic, and thermal properties.

What carries the argument

The load-bearing object is the 50-atom special quasirandom structure (SQS): a small periodic supercell engineered to reproduce the pair correlation functions of a random cation distribution, then fully relaxed with DFT (PBEsol+U). This DFT-relaxed SQS serves three roles at once: it supplies a physically meaningful structural model for small-box fits of the neutron PDF, its relaxed geometries seed AIMD trajectories that expose cation-specific bond statistics, and its partial pair correlations guide interpretation of reverse Monte Carlo fits of neutron total scattering and EXAFS. Supporting quantities include the nearest-neighbour function $n_{ij}(r)$ and Warren-Cowley short-range-order parameters, which quantify the tendency of like cations to sit near each other, and the RMC 'point cloud' folded into a unit cell to visualize anisotropic atomic displacement.

What would settle it

A decisive check would be to repeat the AIMD and RMC analyses with a larger set of independent 50-atom SQS configurations or with a single 250-atom SQS and ask whether the like-cation nearest-neighbour enrichment and the Mg-O peak discrepancy persist; if they vanish, the claimed weak SRO is a finite-size artifact. Alternatively, chemically specific probes such as Mg K-edge EXAFS or solid-state NMR could directly test the predicted Mg-O environment without relying on the SQS representation.

Watch

Extended reading notes

Core claim

The central claim is that the local structure of J14 is not a simple random rocksalt solid solution: each of the five cations maintains its own preferred bond environment while the overall lattice stays a single disordered phase. Evidence comes from DFT-relaxed SQS models, whose partial A-O pair correlations reveal a bimodal Cu-O distribution from Jahn-Teller distortion and a broadened Zn-O distribution, and from AIMD and RMC+EXAFS analyses showing a slight enrichment of identical-cation nearest neighbours together with near-complete chemical homogeneity. The authors estimate the correlation length of local lattice distortion at roughly 2 nm from box-car and varying-r refinements, and note that distinct cation 'clouds' in the RMC configurations indicate each cation type responds differently to the surrounding disorder. The paper presents these conclusions as the first simultaneous multi-technique account of SRO and LD in an ESO, achieved by using SQS as a computationally efficient bridge between theory and total-scattering experiments.

Load-bearing premise

The five 50-atom SQS configurations are assumed to be statistically representative of the true random solid solution, so the observed same-cation pair preferences and bond-length distributions reflect real short-range order rather than finite-size sampling noise or artifacts of the chosen PBEsol+U functional and its Hubbard U parameters.

Editorial extensions

If this is right

  • If J14 is nearly homogeneous but with weak like-cation SRO, the configurational entropy stabilization argument must be refined: entropy is high but not maximal, and local enthalpy contributions are present.
  • The SQS-based workflow can be transferred to other compositionally complex oxides and high-entropy ceramics, giving a standard recipe for extracting SRO and LD from total-scattering data without requiring classical interatomic potentials.
  • The roughly 2 nm distortion correlation length sets a length scale below which property models, for thermal conductivity, ionic transport, or magnetism, must treat local disorder explicitly rather than through an averaged lattice.
  • The distinct Cu Jahn-Teller and Zn broadened distributions suggest element-specific functional roles, such as Cu acting as a local structural probe and Zn contributing bond-length heterogeneity.
  • The finding that RMC on total scattering alone cannot distinguish similar cations implies that future experimental studies of such materials should routinely combine total scattering with element-selective EXAFS constraints.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • Editorial extension: A natural next test is to compare these conclusions against chemically specific probes such as Mg K-edge EXAFS or solid-state NMR, which would directly verify the Mg-O peak discrepancy between AIMD and RMC.
  • Editorial extension: The same 50-atom SQS workflow could be applied to temperature-dependent datasets: the AIMD result that the Cu Jahn-Teller distortion fades by 1500 K predicts a measurable temperature evolution in the PDF first peak that experiments could confirm.
  • Editorial extension: The weak like-cation preference, if real, may be amplified in other ESO compositions with larger cation size or charge contrasts, and the Warren-Cowley framework used here could be extended to a multicomponent definition separating size-driven from chemistry-driven ordering.
  • Editorial extension: The authors' suggestion to feed combined scattering-plus-model results into machine-learning libraries implies that future SRO detection may be automated, but only if training data includes the multi-technique redundancy this paper shows is necessary.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

4 major / 4 minor

Summary. The paper combines neutron total scattering, EXAFS, small-box PDF refinements, DFT-relaxed special quasirandom structures (SQS), AIMD simulations, and large-box RMC+EXAFS refinements to characterize chemical short-range order (SRO) and local lattice distortion (LD) in the entropy-stabilized rock-salt oxide (Mg0.2Co0.2Ni0.2Cu0.2Zn0.2)O (J14). The central claims are that a DFT-relaxed 50-atom SQS model fits the neutron PDF substantially better than a disordered unit-cell model, that individual cation environments are distinct with a Cu Jahn-Teller distortion, that the cation distribution is nearly chemically homogeneous, that there is a weak preference for like-cation nearest neighbors at 300 K, and that the correlation length of local lattice distortion is about 2 nm. The conclusions rest on a combination of independent experimental benchmarks and DFT-based models, with RMC fitting grounded in the experimental neutron and EXAFS data. However, several load-bearing statistical and methodological questions are not resolved, particularly the representativeness of five 50-atom AIMD configurations and the absence of a stated extraction procedure for the 2 nm correlation length.

Significance. If the conclusions hold, the paper offers a valuable template for joint experimental-computational analysis of local structure in high-entropy oxides, and it usefully demonstrates that small-box PDF refinement can be improved by DFT-relaxed SQS models. The simultaneous RMC fitting of neutron total scattering and multiple EXAFS edges is a technically demanding and commendable feature, as is the explicit comparison of SQS and random-distribution large supercells. The reported Cu Jahn-Teller distortion and chemically distinct local cation environments are plausible and consistent with prior EXAFS work. However, the headline claim of weak like-cation SRO is not yet established at the required statistical level, and the apparent null result from the 250-atom AIMD simulation weakens the 50-atom evidence. The paper would be a solid contribution if the SRO claim is reanalyzed with proper configuration sampling and uncertainty quantification, and if the correlation-length estimate is made reproducible.

major comments (4)
  1. [III, Fig. 3B, Fig. S15] The claim of slightly preferred same-cation A-A correlation at 300 K rests on five 50-atom AIMD configurations, each containing only 10 cations of each species and sampling local vibrations about a fixed cation arrangement rather than configurational equilibrium. Under random occupancy the expected number of same-cation nearest neighbors per cation is about 12*9/49 = 2.20, and with only five configurations the configuration-to-configuration variance is large enough that a small same-cation excess cannot be distinguished from sampling noise. The paper's own statement that the 250-atom AIMD simulation 'did not exhibit any significant distinct features' (Fig. S15) is direct internal evidence against the 50-atom result. The authors should quantify the statistical uncertainty across configurations (for example, by reporting standard errors or bootstrap confidence intervals for the partial RDFs and Warren-Cowley parameters) and reconcile the 50-atom and 250-atom results before the same-cation SRO conclusion can be accepted.
  2. [II, Fig. 2C and 2F] The 'almost half of the Rwp value' claim is presented without any uncertainty estimate on Rwp, so it is not possible to judge whether the improvement from the unit-cell model to the 50-atom SQS model is statistically significant. The estimated correlation length of LD of about 2 nm is also asserted in the text without a defined extraction procedure: it is not stated which r-range, lattice-parameter criterion, or Rwp threshold was used to define the crossover from local to long-range behavior. The authors should provide confidence intervals for Rwp (for example, from multiple independent fits or bootstrap resampling of the PDF) and specify exactly how the 2 nm value is obtained from the box-car and varying-r-range refinements.
  3. [IV.C, Methods] The DFT+U calculations and AIMD simulations use Hubbard U values of 5.0, 5.1, 4.5, and 7.5 eV for Co, Ni, Cu, and Zn, taken from ref. 84 without sensitivity tests. Since the DFT-relaxed SQS geometries and AIMD partial RDFs are the basis for the bond-length histograms and the same-cation SRO analysis, the qualitative conclusions about Cu Jahn-Teller distortion, Zn-O broadening, and like-cation preferences should be shown to be robust to reasonable variations in U, or a targeted sensitivity study should be added. At minimum, the authors should state the known dependence of these DFT results on the choice of U and discuss how it affects the structural conclusions.
  4. [II, Fig. 4] The RMC+EXAFS results are presented as independent corroboration of the same-cation SRO, but the authors themselves note that 'these results do not rule out the possibility of overfitting with a high number of cations involved.' The RMC fit without EXAFS produces identical Gaussian peak distributions for all A-O pairs (Fig. 4B), and only after adding EXAFS data and atom-swapping does the fit resemble the AIMD result. This suggests that the apparent SRO signal in RMC is strongly influenced by the EXAFS constraints and by the large number of cation species, and the degeneracy of possible RMC solutions should be quantified (for example, by multiple independent RMC runs with different starting configurations or by reporting the spread of Warren-Cowley parameters). Without such an analysis, the RMC channel does not independently settle the same-cation SRO question.
minor comments (4)
  1. [Throughout] There are several typographical errors and inconsistent notations, including 'Tempearture' in the Figure 3 caption, 'Numercial' in the author affiliation, 'challenge OF studying SRO' in Section II, and 'results of fittingRwp' missing a space in the Rietveld discussion. These should be corrected.
  2. [II, Fig. 5D] The explanation that the broader Ni/Zn cation clouds are due to 'smallest size of Ni and shortest bond of Zn' is somewhat speculative as written; the connection between ionic radius, bond length, and the density-map shape should be justified more explicitly or softened.
  3. [II, Fig. 2H] The statement that all cation-oxygen pairs 'do not exhibit an ideal Gaussian distribution' is attributed to 'the limited number of available configurations,' but the same limited-configuration issue also affects the bond-length histograms used to support the Cu Jahn-Teller and Zn broadening claims. The authors should separate the finite-size effect from the physical broadening when interpreting these histograms.
  4. [IV.B, RMC methods] The RMC methodology description would benefit from stating which constraints were active in each run (BVS, atom swapping, EXAFS) and how many independent RMC runs were performed, since the reproducibility of the Warren-Cowley parameters depends on these choices.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: external neutron PDF and EXAFS data anchor the local-structure claims; self-citations appear only as methodology and parameter sources.

full rationale

The derivation chain is not circular. The central observable—neutron total scattering PDF and EXAFS—is external to the models: the paper fits PDFgui small-box models and RMCProfile large-box models directly to these measured data. The improved Rwp of the 50-atom DFT-relaxed SQS over the unit-cell model (Figs. 2C and 2F) is a fit comparison against external data, not a quantity defined by the model itself. The same-cation SRO claim is drawn from AIMD partial RDFs and from RMC+EXAFS refinements; these are independent analysis channels that share only the chemical composition, not their underlying information sources. The self-citations (refs. 22, 24, 39, 43, 44) motivate methodology and describe prior difficulties, but no load-bearing argument reduces to those citations. Hubbard U values are adopted from ref. 84 as DFT input parameters rather than inferred from the target PDF or EXAFS data, so they do not make the model-data comparison circular. The manuscript itself flags two threats to the SRO conclusion: the 250-atom AIMD run "did not exhibit any significant distinct features" (Fig. S15), and the RMC results "do not rule out the possibility of overfitting with a high number of cations involved." These are validity limitations, not circular reductions: the claims could be falsified by those checks, which is the opposite of being forced by construction. No equation in the paper defines a predicted quantity in terms of the fitted target, and no fitted parameter is renamed as a prediction. Therefore the circularity score is 0.

Assumptions & free parameters 5 free parameters · 3 assumptions · 0 invented entities

The central local-structure picture rests on DFT+U modeling choices (Hubbard U values taken from the authors' prior work), on the faithfulness of ATAT-generated SQS cells, and on RMC constraints derived from independently fitted EXAFS parameters. No new physical entities are introduced; the modeling assumptions carry the burden.

free parameters (5)
  • Hubbard U for Co 3d = 5.0 eV
    Chosen from ref 84 (same author group) to describe localized 3d electrons; directly affects DFT-relaxed bond lengths and AIMD RDFs.
  • Hubbard U for Ni 3d = 5.1 eV
    Same source; affects Ni-O bond distributions used in the local structure analysis.
  • Hubbard U for Cu 3d = 4.5 eV
    Influences the Jahn-Teller distortion magnitude in DFT and AIMD, a central local-structure feature.
  • Hubbard U for Zn 3d = 7.5 eV
    Affects Zn-O interactions and the observed broadening of the Zn-O peak in partial PDFs and RDFs.
  • EXAFS amplitude reduction factors and edge energy shifts per absorber = not stated in preprint
    Fitted during EXAFS analysis and used as fixed constraints in RMC; the resulting A-O peak distributions inherit these fitted values.
assumptions (3)
  • domain assumption The PBEsol+U exchange-correlation framework with the stated PAW potentials accurately describes the interatomic forces and bond lengths in J14.
    Invoked in Methods IV.C for all DFT relaxations and AIMD; no experimental benchmark of bond lengths other than the same EXAFS data being fit.
  • domain assumption ATAT mcsqs-generated special quasirandom structures of 50 and 250 atoms faithfully mimic the random cation distribution of J14.
    Used to build all structural models (Methods IV.C); the paper checks nearest-neighbor functions but finite-size effects remain.
  • domain assumption RMCProfile with a soft BVS constraint and simultaneous fitting of PDF, F(Q), Bragg, and EXAFS yields unique, physically meaningful local configurations.
    Used for the SRO conclusions (Section II, Figure 5); the paper itself notes BVS cannot distinguish similar cations and overfitting is possible.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Exploring the Complex Landscape of Entropy Stabilized Oxides." pith.science (2026). https://pith.science/paper/UTN6KTYK

@misc{pith2026250703804,
  author       = {Pith},
  title        = {Pith review of: Exploring the Complex Landscape of Entropy Stabilized Oxides},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/UTN6KTYK}},
  note         = {Machine review of arXiv:2507.03804}
}
read the original abstract

Entropy-stabilized oxides (ESOs), driven by high configurational entropy, have gained phenomenological research interest due to their potential for tailoring structure property relationships. However, the chemical short range ordering (SRO) and its interplay with local lattice distortion (LD) remain to be explored, although they could diminish the configurational entropy and potentially impact structure property relationships. A combination of experimental and theoretical approaches are employed to investigate the SRO and LD in the prototype ESO, Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O, generally referred to as J14. We demonstrate that the efficiency and accuracy of density functional theory (DFT) relaxed special quasirandom structures (SQS) enhances the analysis of the local structure of J14, unveiling the unique local cationic environments. Importantly, this joint experimental and computational approach sheds light on the understanding of local structure and structure property relationships in J14, demonstrating the necessity for further research into other high entropy and compositionally complex materials.

Figures

Figures reproduced from arXiv: 2507.03804 by the authors.

Figure 1
Figure 1. FIG. 1 [PITH_FULL_IMAGE:figures/full_fig_p006_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2 [PITH_FULL_IMAGE:figures/full_fig_p008_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3 [PITH_FULL_IMAGE:figures/full_fig_p010_3.png] view at source ↗
Figures from the paper (2 more)
Figure 4
Figure 4. Figure 4: FIG. 4 [PITH_FULL_IMAGE:figures/full_fig_p013_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5 [PITH_FULL_IMAGE:figures/full_fig_p014_5.png]

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

86 extracted references · 77 canonical work pages

  1. [1]

    author author C. M. \ Rost , author E. Sachet , author T. Borman , author A. Moballegh , author E. C. \ Dickey , author D. Hou , author J. L. \ Jones , author S. Curtarolo , \ and\ author J.-P. \ Maria ,\ title title Entropy-stabilized oxides , \ @noop journal journal Nature communications \ volume 6 ,\ pages 1--8 ( year 2015 ) NoStop

    2015

  2. [2]

    Oses , author C

    author author C. Oses , author C. Toher , \ and\ author S. Curtarolo ,\ title title High-entropy ceramics , \ @noop journal journal Nature Reviews Materials \ volume 5 ,\ pages 295--309 ( year 2020 ) NoStop

    2020

  3. [3]

    high entropy

    author author M. Brahlek , author M. Gazda , author V. Keppens , author A. R. \ Mazza , author S. J. \ McCormack , author A. Mielewczyk-Gry \'n , author B. Musico , author K. Page , author C. M. \ Rost , author S. B. \ Sinnott , et al. ,\ title title What is in a name: Defining “high entropy” oxides , \ @noop journal journal APL Materials \ volume 10 ,\ p...

    2022

  4. [4]

    author author B. L. \ Music \'o , author D. Gilbert , author T. Z. \ Ward , author K. Page , author E. George , author J. Yan , author D. Mandrus , \ and\ author V. Keppens ,\ title title The emergent field of high entropy oxides: Design, prospects, challenges, and opportunities for tailoring material properties , \ @noop journal journal APL Materials \ v...

    2020

  5. [5]

    Sarkar , author B

    author author A. Sarkar , author B. Breitung , \ and\ author H. Hahn ,\ title title High entropy oxides: The role of entropy, enthalpy and synergy , \ @noop journal journal Scripta Materialia \ volume 187 ,\ pages 43--48 ( year 2020 ) NoStop

    2020

  6. [6]

    Fracchia , author M

    author author M. Fracchia , author M. Coduri , author M. Manzoli , author P. Ghigna , \ and\ author U. A. \ Tamburini ,\ title title Is configurational entropy the main stabilizing term in rock-salt mg0. 2co0. 2ni0. 2cu0. 2zn0. 2o high entropy oxide? \ @noop journal journal Nature Communications \ volume 13 ,\ pages 2977 ( year 2022 ) NoStop

    2022

  7. [7]

    author author R. J. \ Spurling , author E. A. \ Lass , author X. Wang , \ and\ author K. Page ,\ title title Entropy-driven phase transitions in complex ceramic oxides , \ @noop journal journal Physical Review Materials \ volume 6 ,\ pages 090301 ( year 2022 ) NoStop

    work page 2022

  8. [8]

    Pu , author D

    author author Y. Pu , author D. Moseley , author Z. He , author K. C. \ Pitike , author M. E. \ Manley , author J. Yan , author V. R. \ Cooper , author V. Mitchell , author V. K. \ Peterson , author B. Johannessen , et al. ,\ title title (mg, mn, fe, co, ni) o: A rocksalt high-entropy oxide containing divalent mn and fe , \ @noop journal journal Science A...

    work page 2023

Show all 86 references
  1. [9]

    Sarkar , author L

    author author A. Sarkar , author L. Velasco , author D. Wang , author Q. Wang , author G. Talasila , author L. de Biasi , author C. K \"u bel , author T. Brezesinski , author S. S. \ Bhattacharya , author H. Hahn , et al. ,\ title title High entropy oxides for reversible energ...

    2018

  2. [10]

    Zhao , author F

    author author C. Zhao , author F. Ding , author Y. Lu , author L. Chen , \ and\ author Y.-S. \ Hu ,\ title title High-entropy layered oxide cathodes for sodium-ion batteries , \ @noop journal journal Angewandte Chemie International Edition \ volume 59 ,\ pages 264--269 ( year ...

    2020

  3. [11]

    Sun \ and\ author S

    author author Y. Sun \ and\ author S. Dai ,\ title title High-entropy materials for catalysis: A new frontier , \ @noop journal journal Science Advances \ volume 7 ,\ pages eabg1600 ( year 2021 ) NoStop

    2021

  4. [12]

    Ma , author Y

    author author Y. Ma , author Y. Ma , author Q. Wang , author S. Schweidler , author M. Botros , author T. Fu , author H. Hahn , author T. Brezesinski , \ and\ author B. Breitung ,\ title title High-entropy energy materials: challenges and new opportunities , \ @noop journal jo...

    2021

  5. [13]

    Salian \ and\ author S

    author author A. Salian \ and\ author S. Mandal ,\ title title Entropy stabilized multicomponent oxides with diverse functionality--a review , \ @noop journal journal Critical Reviews in Solid State and Materials Sciences \ volume 47 ,\ pages 142--193 ( year 2022 ) NoStop

    2022

  6. [14]

    Zeng , author B

    author author Y. Zeng , author B. Ouyang , author J. Liu , author Y.-W. \ Byeon , author Z. Cai , author L. J. \ Miara , author Y. Wang , \ and\ author G. Ceder ,\ title title High-entropy mechanism to boost ionic conductivity , \ @noop journal journal Science \ volume 378 ,\ ...

    2022

  7. [15]

    author author S. S. \ Aamlid , author M. Oudah , author J. Rottler , \ and\ author A. M. \ Hallas ,\ title title Understanding the role of entropy in high entropy oxides , \ @noop journal journal Journal of the American Chemical Society \ volume 145 ,\ pages 5991--6006 ( year ...

    2023

  8. [16]

    Dragoe \ and\ author D

    author author N. Dragoe \ and\ author D. B \'e rardan ,\ title title Order emerging from disorder , \ @noop journal journal Science \ volume 366 ,\ pages 573--574 ( year 2019 ) NoStop

    2019

  9. [17]

    Zhang , author S

    author author F. Zhang , author S. Zhao , author K. Jin , author H. Xue , author G. Velisa , author H. Bei , author R. Huang , author J. Ko , author D. Pagan , author J. Neuefeind , et al. ,\ title title Local structure and short-range order in a nicocr solid solution alloy , ...

    2017

  10. [18]

    Fantin , author G

    author author A. Fantin , author G. O. \ Lepore , author A. M. \ Manzoni , author S. Kasatikov , author T. Scherb , author T. Huthwelker , author F. d'Acapito , \ and\ author G. Schumacher ,\ title title Short-range chemical order and local lattice distortion in a compositiona...

    2020

  11. [19]

    Chen , author Q

    author author X. Chen , author Q. Wang , author Z. Cheng , author M. Zhu , author H. Zhou , author P. Jiang , author L. Zhou , author Q. Xue , author F. Yuan , author J. Zhu , et al. ,\ title title Direct observation of chemical short-range order in a medium-entropy alloy , \ ...

    2021

  12. [20]

    R \'a k , author J.-P

    author author Z. R \'a k , author J.-P. \ Maria , \ and\ author D. Brenner ,\ title title Evidence for jahn-teller compression in the (mg, co, ni, cu, zn) o entropy-stabilized oxide: A dft study , \ @noop journal journal Materials Letters \ volume 217 ,\ pages 300--303 ( year ...

    2018

  13. [21]

    R \'a k \ and\ author D

    author author Z. R \'a k \ and\ author D. Brenner ,\ title title Exchange interactions and long-range magnetic order in the (mg, co, cu, ni, zn) o entropy-stabilized oxide: A theoretical investigation , \ @noop journal journal Journal of Applied Physics \ volume 127 ( year 202...

    2020

  14. [22]

    Jiang , author C

    author author B. Jiang , author C. A. \ Bridges , author R. R. \ Unocic , author K. C. \ Pitike , author V. R. \ Cooper , author Y. Zhang , author D.-Y. \ Lin , \ and\ author K. Page ,\ title title Probing the local site disorder and distortion in pyrochlore high-entropy oxide...

    2020

  15. [23]

    author author K. C. \ Pitike , author S. Kc , author M. Eisenbach , author C. A. \ Bridges , \ and\ author V. R. \ Cooper ,\ title title Predicting the phase stability of multicomponent high-entropy compounds , \ @noop journal journal Chemistry of Materials \ volume 32 ,\ page...

    2020

  16. [24]

    Jiang , author K

    author author B. Jiang , author K. C. \ Pitike , author D.-Y. \ Lin , author S. C. \ Purdy , author X. Wang , author Y. Zhao , author Y. Zhang , author P. Metz , author A. Macias , author H. M. \ Meyer , et al. ,\ title title Local cation ordering in compositionally complex ru...

    2023

  17. [25]

    Lim , author Z

    author author M. Lim , author Z. Rak , author J. Braun , author C. Rost , author G. Kotsonis , author P. Hopkins , author J.-P. \ Maria , \ and\ author D. Brenner ,\ title title Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxid...

    2019

  18. [26]

    Kaufman \ and\ author K

    author author J. Kaufman \ and\ author K. Esfarjani ,\ title title Tunable lattice distortion in mgconicuzno 5 entropy-stabilized oxide , \ @noop journal journal Journal of Materials Research \ volume 36 ,\ pages 1615--1623 ( year 2021 ) NoStop

    2021

  19. [27]

    Zhang , author A

    author author W. Zhang , author A. R. \ Mazza , author E. Skoropata , author D. Mukherjee , author B. Musico , author J. Zhang , author V. M. \ Keppens , author L. Zhang , author K. Kisslinger , author E. Stavitski , et al. ,\ title title Applying configurational complexity to...

    2020

  20. [28]

    author author N. J. \ Usharani , author A. Bhandarkar , author S. Subramanian , \ and\ author S. S. \ Bhattacharya ,\ title title Antiferromagnetism in a nanocrystalline high entropy oxide (co, cu, mg, ni, zn) o: Magnetic constituents and surface anisotropy leading to lattice ...

    2020

  21. [29]

    author author C. M. \ Rost , author Z. Rak , author D. W. \ Brenner , \ and\ author J.-P. \ Maria ,\ title title Local structure of the mgxnixcoxcuxznxo (x= 0.2) entropy-stabilized oxide: an exafs study , \ @noop journal journal Journal of the American Ceramic Society \ volume...

    2017

  22. [30]

    author author M. R. \ Chellali , author A. Sarkar , author S. H. \ Nandam , author S. S. \ Bhattacharya , author B. Breitung , author H. Hahn , \ and\ author L. Velasco ,\ title title On the homogeneity of high entropy oxides: An investigation at the atomic scale , \ @noop jou...

    2019

  23. [31]

    author author A. D. \ Dupuy , author M. R. \ Chellali , author H. Hahn , \ and\ author J. M. \ Schoenung ,\ title title Multiscale phase homogeneity in bulk nanocrystalline high entropy oxides , \ @noop journal journal Journal of the European Ceramic Society \ volume 41 ,\ pag...

    2021

  24. [32]

    author author P. R. \ Jothi , author W. Liyanage , author B. Jiang , author S. Paladugu , author D. Olds , author D. A. \ Gilbert , \ and\ author K. Page ,\ title title Persistent structure and frustrated magnetism in high entropy rare-earth zirconates , \ @noop journal journa...

    2022

  25. [33]

    author author T. J. \ Harrington , author J. Gild , author P. Sarker , author C. Toher , author C. M. \ Rost , author O. F. \ Dippo , author C. McElfresh , author K. Kaufmann , author E. Marin , author L. Borowski , et al. ,\ title title Phase stability and mechanical properti...

    2019

  26. [34]

    author author G. H. \ Johnstone , author M. U. \ Gonz \'a lez-Rivas , author K. M. \ Taddei , author R. Sutarto , author G. A. \ Sawatzky , author R. J. \ Green , author M. Oudah , \ and\ author A. M. \ Hallas ,\ title title Entropy engineering and tunable magnetic order in th...

    2022

  27. [35]

    author author J. L. \ Braun , author C. M. \ Rost , author M. Lim , author A. Giri , author D. H. \ Olson , author G. N. \ Kotsonis , author G. Stan , author D. W. \ Brenner , author J.-P. \ Maria , \ and\ author P. E. \ Hopkins ,\ title title Charge-induced disorder controls ...

    2018

  28. [36]

    Zhang , author J

    author author J. Zhang , author J. Yan , author S. Calder , author Q. Zheng , author M. A. \ McGuire , author D. L. \ Abernathy , author Y. Ren , author S. H. \ Lapidus , author K. Page , author H. Zheng , et al. ,\ title title Long-range antiferromagnetic order in a rocksalt ...

    2019

  29. [37]

    Akrami , author P

    author author S. Akrami , author P. Edalati , author M. Fuji , \ and\ author K. Edalati ,\ title title High-entropy ceramics: Review of principles, production and applications , \ @noop journal journal Materials Science and Engineering: R: Reports \ volume 146 ,\ pages 100644 ...

    2021

  30. [38]

    author author L. J. \ Santodonato , author Y. Zhang , author M. Feygenson , author C. M. \ Parish , author M. C. \ Gao , author R. J. \ Weber , author J. C. \ Neuefeind , author Z. Tang , \ and\ author P. K. \ Liaw ,\ title title Deviation from high-entropy configurations in t...

    2015

  31. [39]

    Jiang , author D.-Y

    author author B. Jiang , author D.-Y. \ Lin , author X. Wang , author S. M. \ Selbach , \ and\ author K. Page ,\ title title Special quasirandom structures description of the local structure of disordered bi0. 5k0. 5tio3 , \ @noop journal journal Journal of Applied Physics \ v...

    2022

  32. [40]

    author author G. M. \ Tomboc , author X. Zhang , author S. Choi , author D. Kim , author L. Y. S. \ Lee , \ and\ author K. Lee ,\ title title Stabilization, characterization, and electrochemical applications of high-entropy oxides: Critical assessment of crystal phase--propert...

    2022

  33. [41]

    author author D. A. \ Keen ,\ title title A comparison of various commonly used correlation functions for describing total scattering , \ @noop journal journal Journal of Applied Crystallography \ volume 34 ,\ pages 172--177 ( year 2001 ) NoStop

    2001

  34. [42]

    Hui , author M

    author author Q. Hui , author M. T. \ Dove , author M. G. \ Tucker , author S. A. \ Redfern , \ and\ author D. A. \ Keen ,\ title title Neutron total scattering and reverse monte carlo study of cation ordering in caxsr1- xtio3 , \ @noop journal journal Journal of Physics: Cond...

    2007

  35. [43]

    Jiang , author T.-M

    author author B. Jiang , author T.-M. \ Usher , author P. R. \ Jothi , author B. Kavey , author G. Caruntu , \ and\ author K. Page ,\ title title Effect of ligand polarity on the internal dipoles and ferroelectric distortion in batio3 nanocubes , \ @noop journal journal Chemis...

    2021

  36. [44]

    Jiang , author C

    author author B. Jiang , author C. Zhao , author P. C. \ Metz , author P. R. \ Jothi , author B. Kavey , author L. Reven , author M. Lindner-D'Addario , author J. L. \ Jones , author G. Caruntu , \ and\ author K. Page ,\ title title Temperature dependent local structure cohere...

    2022

  37. [45]

    author author C. M. \ Culbertson , author A. T. \ Flak , author M. Yatskin , author P. H.-Y. \ Cheong , author D. P. \ Cann , \ and\ author M. R. \ Dolgos ,\ title title Neutron total scattering studies of group ii titanates (atio3, a2+= mg, ca, sr, ba) , \ @noop journal journ...

    2020

  38. [46]

    Hou , author C

    author author D. Hou , author C. Zhao , author A. R. \ Paterson , author S. Li , \ and\ author J. L. \ Jones ,\ title title Local structures of perovskite dielectrics and ferroelectrics via pair distribution function analyses , \ @noop journal journal Journal of the European C...

    2018

  39. [47]

    author author P. B. \ Meisenheimer , author L. D. \ Williams , author S. H. \ Sung , author J. Gim , author P. Shafer , author G. N. \ Kotsonis , author J.-P. \ Maria , author M. Trassin , author R. Hovden , author E. Kioupakis , et al. ,\ title title Magnetic frustration cont...

    2019

  40. [48]

    B \'e rardan , author S

    author author D. B \'e rardan , author S. Franger , author D. Dragoe , author A. K. \ Meena , \ and\ author N. Dragoe ,\ title title Colossal dielectric constant in high entropy oxides , \ @noop journal journal physica status solidi (RRL)--Rapid Research Letters \ volume 10 ,\...

    2016

  41. [49]

    Anand , author A

    author author G. Anand , author A. P. \ Wynn , author C. M. \ Handley , \ and\ author C. L. \ Freeman ,\ title title Phase stability and distortion in high-entropy oxides , \ @noop journal journal Acta Materialia \ volume 146 ,\ pages 119--125 ( year 2018 ) NoStop

    2018

  42. [50]

    Giri , author J

    author author A. Giri , author J. L. \ Braun , author C. M. \ Rost , \ and\ author P. E. \ Hopkins ,\ title title On the minimum limit to thermal conductivity of multi-atom component crystalline solid solutions based on impurity mass scattering , \ @noop journal journal Script...

    2017

  43. [51]

    Krayzman , author I

    author author V. Krayzman , author I. Levin , author J. C. \ Woicik , author T. Proffen , author T. Vanderah , \ and\ author M. Tucker ,\ title title A combined fit of total scattering and extended x-ray absorption fine structure data for local-structure determination in cryst...

    2009

  44. [52]

    Zhang , author M

    author author Y. Zhang , author M. Eremenko , author V. Krayzman , author M. G. \ Tucker , \ and\ author I. Levin ,\ title title New capabilities for enhancement of rmcprofile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse monte ...

    2020

  45. [53]

    Levin , author D

    author author I. Levin , author D. S. \ Keeble , author G. Cibin , author H. Y. \ Playford , author M. Eremenko , author V. Krayzman , author W. J. \ Laws , \ and\ author I. M. \ Reaney ,\ title title Nanoscale polar heterogeneities and branching bi-displacement directions in ...

    2019

  46. [54]

    Aoyagi , author S

    author author T. Aoyagi , author S. Kohara , author T. Naito , author Y. Onodera , author M. Kodama , author T. Onodera , author D. Takamatsu , author S. Tahara , author O. Sakata , author T. Miyake , et al. ,\ title title Controlling oxygen coordination and valence of network...

    2020

  47. [55]

    Owen , author H

    author author L. Owen , author H. Playford , author H. Stone , \ and\ author M. Tucker ,\ title title A new approach to the analysis of short-range order in alloys using total scattering , \ @noop journal journal Acta Materialia \ volume 115 ,\ pages 155--166 ( year 2016 ) NoStop

    2016

  48. [56]

    Owen , author E

    author author L. Owen , author E. Pickering , author H. Playford , author H. Stone , author M. Tucker , \ and\ author N. Jones ,\ title title An assessment of the lattice strain in the crmnfeconi high-entropy alloy , \ @noop journal journal Acta Materialia \ volume 122 ,\ page...

    2017

  49. [57]

    author author M. M. \ Nyg rd , author . S. \ Fjellv g , author M. H. \ S rby , author K. Sakaki , author K. Ikeda , author J. Armstrong , author P. Vajeeston , author W. A. \ S awi \'n ski , author H. Kim , author A. Machida , et al. ,\ title title The average and local struct...

    2021

  50. [58]

    author author S. T. \ Norberg , author M. G. \ Tucker , \ and\ author S. Hull ,\ title title Bond valence sum: a new soft chemical constraint for rmcprofile , \ @noop journal journal Journal of Applied Crystallography \ volume 42 ,\ pages 179--184 ( year 2009 ) NoStop

    2009

  51. [59]

    Cowley ,\ title title Short-range order and long-range order parameters , \ @noop journal journal Physical Review \ volume 138 ,\ pages A1384 ( year 1965 ) NoStop

    author author J. Cowley ,\ title title Short-range order and long-range order parameters , \ @noop journal journal Physical Review \ volume 138 ,\ pages A1384 ( year 1965 ) NoStop

    1965

  52. [60]

    author author R. D. \ Shannon ,\ title title Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides , \ @noop journal journal Acta crystallographica section A: crystal physics, diffraction, theoretical and general crystallogr...

    1976

  53. [61]

    author author J. D. \ Jorgensen , author D. Hinks , author P. Radaelli , author S. Pei , author P. Lightfoot , author B. Dabrowski , author C. Segre , \ and\ author B. Hunter ,\ title title Defects, defect ordering, structural coherence and superconductivity in the 123 copper ...

    1991

  54. [62]

    author author M. H. \ Mobarak , author M. A. \ Mimona , author M. A. \ Islam , author N. Hossain , author F. T. \ Zohura , author I. Imtiaz , \ and\ author M. I. H. \ Rimon ,\ title title Scope of machine learning in materials research—a review , \ @noop journal journal Applie...

    2023

  55. [63]

    Jain , author S

    author author A. Jain , author S. P. \ Ong , author G. Hautier , author W. Chen , author W. D. \ Richards , author S. Dacek , author S. Cholia , author D. Gunter , author D. Skinner , author G. Ceder , et al. ,\ title title The materials project: A materials genome approach to...

    2013

  56. [64]

    Ward , author A

    author author L. Ward , author A. Agrawal , author A. Choudhary , \ and\ author C. Wolverton ,\ title title A general-purpose machine learning framework for predicting properties of inorganic materials , \ @noop journal journal npj Computational Materials \ volume 2 ,\ pages 1...

    2016

  57. [65]

    author author M. L. \ Green , author C. Choi , author J. Hattrick-Simpers , author A. Joshi , author I. Takeuchi , author S. Barron , author E. Campo , author T. Chiang , author S. Empedocles , author J. Gregoire , et al. ,\ title title Fulfilling the promise of the materials ...

    2017

  58. [66]

    author author H. S. \ Stein \ and\ author J. M. \ Gregoire ,\ title title Progress and prospects for accelerating materials science with automated and autonomous workflows , \ @noop journal journal Chemical science \ volume 10 ,\ pages 9640--9649 ( year 2019 ) NoStop

    2019

  59. [67]

    Wang , author C

    author author X. Wang , author C. Yan , author J. C. \ Ondry , author V. Bodiwala , author P. Ercius , \ and\ author A. P. \ Alivisatos ,\ title title An artificial intelligence’s interpretation of complex high-resolution in situ transmission electron microscopy data , \ @noop...

    2024

  60. [68]

    author author P. M. \ Maffettone , author L. Banko , author P. Cui , author Y. Lysogorskiy , author M. A. \ Little , author D. Olds , author A. Ludwig , \ and\ author A. I. \ Cooper ,\ title title Crystallography companion agent for high-throughput materials discovery , \ @noo...

    2021

  61. [69]

    Ravel \ and\ author M

    author author B. Ravel \ and\ author M. Newville ,\ title title Athena, artemis, hephaestus: data analysis for x-ray absorption spectroscopy using ifeffit , \ @noop journal journal Journal of synchrotron radiation \ volume 12 ,\ pages 537--541 ( year 2005 ) NoStop

    2005

  62. [70]

    author author J. J. \ Rehr , author J. J. \ Kas , author M. P. \ Prange , author A. P. \ Sorini , author Y. Takimoto , \ and\ author F. Vila ,\ title title Ab initio theory and calculations of x-ray spectra , \ @noop journal journal Comptes Rendus Physique \ volume 10 ,\ pages...

    2009

  63. [71]

    author author C. M. \ Rost et al. ,\ title title Entropy-stabilized oxides: Explorations of a novel class of multicomponent materials. \ @noop \ ( year 2016 ) NoStop

    2016

  64. [72]

    Neuefeind , author M

    author author J. Neuefeind , author M. Feygenson , author J. Carruth , author R. Hoffmann , \ and\ author K. K. \ Chipley ,\ title title The nanoscale ordered materials diffractometer nomad at the spallation neutron source sns , \ @noop journal journal Nuclear Instruments and ...

    2012

  65. [73]

    McDonnell , author D

    author author M. McDonnell , author D. Olds , author K. Page , author J. Neufeind , author M. Tucker , author J. Bilheux , author W. Zhou , \ and\ author P. Peterson ,\ title title Addie: Advanced diffraction environment--a software environment for analyzing neutron diffractio...

    2017

  66. [74]

    Coehlo ,\ title title Topas-academic v6 , \ @noop journal journal Coelho Software \ ( year 2016 ) NoStop

    author author A. Coehlo ,\ title title Topas-academic v6 , \ @noop journal journal Coelho Software \ ( year 2016 ) NoStop

    2016

  67. [75]

    Farrow , author P

    author author C. Farrow , author P. Juhas , author J. Liu , author D. Bryndin , author E. Bo z in , author J. Bloch , author T. Proffen , \ and\ author S. Billinge ,\ title title Pdffit2 and pdfgui: computer programs for studying nanostructure in crystals , \ @noop journal jou...

    2007

  68. [76]

    author author M. G. \ Tucker , author D. A. \ Keen , author M. T. \ Dove , author A. L. \ Goodwin , \ and\ author Q. Hui ,\ title title Rmcprofile: reverse monte carlo for polycrystalline materials , \ @noop journal journal Journal of Physics: Condensed Matter \ volume 19 ,\ p...

    2007

  69. [77]

    Zunger , author S.-H

    author author A. Zunger , author S.-H. \ Wei , author L. Ferreira , \ and\ author J. E. \ Bernard ,\ title title Special quasirandom structures , \ @noop journal journal Physical Review Letters \ volume 65 ,\ pages 353 ( year 1990 ) NoStop

    1990

  70. [78]

    author author A. Van De Walle ,\ title title Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the alloy theoretic automated toolkit , \ @noop journal journal Calphad \ volume 33 ,\ pages 266--278 ( year 2009 ) NoStop

    2009

  71. [79]

    Van de Walle , author P

    author author A. Van de Walle , author P. Tiwary , author M. De Jong , author D. Olmsted , author M. Asta , author A. Dick , author D. Shin , author Y. Wang , author L.-Q. \ Chen , \ and\ author Z.-K. \ Liu ,\ title title Efficient stochastic generation of special quasirandom ...

    2013

  72. [80]

    Kresse \ and\ author J

    author author G. Kresse \ and\ author J. Furthm \"u ller ,\ title title Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set , \ @noop journal journal Physical review B \ volume 54 ,\ pages 11169 ( year 1996 ) NoStop

    1996

  73. [81]

    Kresse \ and\ author D

    author author G. Kresse \ and\ author D. Joubert ,\ title title From ultrasoft pseudopotentials to the projector augmented-wave method , \ @noop journal journal Physical review b \ volume 59 ,\ pages 1758 ( year 1999 ) NoStop

    1999

  74. [82]

    author author J. P. \ Perdew , author A. Ruzsinszky , author G. I. \ Csonka , author O. A. \ Vydrov , author G. E. \ Scuseria , author L. A. \ Constantin , author X. Zhou , \ and\ author K. Burke ,\ title title Restoring the density-gradient expansion for exchange in solids an...

    2008

  75. [83]

    author author J. P. \ Perdew , author K. Burke , \ and\ author M. Ernzerhof ,\ title title Generalized gradient approximation made simple , \ @noop journal journal Physical review letters \ volume 77 ,\ pages 3865 ( year 1996 ) NoStop

    1996

  76. [84]

    Rak , author C

    author author Z. Rak , author C. Rost , author M. Lim , author P. Sarker , author C. Toher , author S. Curtarolo , author J.-P. \ Maria , \ and\ author D. Brenner ,\ title title Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results f...

    2016

  77. [85]

    Windiks \ and\ author B

    author author R. Windiks \ and\ author B. Delley ,\ title title Massive thermostatting in isothermal density functional molecular dynamics simulations , \ @noop journal journal The Journal of chemical physics \ volume 119 ,\ pages 2481--2487 ( year 2003 ) NoStop

    2003

  78. [86]

    author author S. Nos \'e ,\ title title A unified formulation of the constant temperature molecular dynamics methods , \ @noop journal journal The Journal of chemical physics \ volume 81 ,\ pages 511--519 ( year 1984 ) NoStop

    1984

Pith tools

Reviewed August 6, 2026 · model on record in the stance chip above.