A generalized noise-cancellation approach computes finite-temperature elastic constants with reduced thermal noise by differencing stresses from identically thermostatted strained and reference simulations across crystalline, amorphous, and polymer systems.
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MD simulations of HCP Ti compression show elastic properties independent of size and rate while plastic deformation exhibits strong size-rate coupling, with larger systems yielding more stable dislocation activity.
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Computing finite--temperature elastic constants with noise cancellation
A generalized noise-cancellation approach computes finite-temperature elastic constants with reduced thermal noise by differencing stresses from identically thermostatted strained and reference simulations across crystalline, amorphous, and polymer systems.
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Uniaxial compression of crystalline HCP titanium: an atomistic modelling study of size effects
MD simulations of HCP Ti compression show elastic properties independent of size and rate while plastic deformation exhibits strong size-rate coupling, with larger systems yielding more stable dislocation activity.