Calculation of elastic constants of embedded-atom-model potentials in the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>N</mml:mi><mml:mi>V</mml:mi><mml:mi>T</mml:mi></mml:mrow></mml:math> ensemble

نویسندگان

چکیده

A method for the calculation of elastic constants in $NVT$ ensamble using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential is studied detail. It shown that, such MD simulations, evaluation robust and accurate because it gives tensor single which converges small number time steps particles. These results highlight applicability this (i) local nonhomogeneous crystalline materials (ii) calibration interatomic potentials, as fast alternative to common explicit deformation, requires set consistent simulations at different conditions. The demonstrated copper temperature range 0--1000 K, agree target values used calibration. various contributions constants, namely, Born, stress fluctuation, ideal gas terms, are function temperature.

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ژورنال

عنوان ژورنال: Physical Review E

سال: 2021

ISSN: ['1550-2376', '1539-3755']

DOI: https://doi.org/10.1103/physreve.103.063307