Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations

被引：0
作者：
M. G. Di V. Cuppari
R. G. A. Veiga
H. Goldenstein
J. E. Guimarães Silva
C. S. Becquart
机构：
[1] Universidade Federal do ABC,Unité Matériaux et Transformations, UMR CNRS 8207
[2] Escola Politécnica - Universidade de São Paulo,undefined
[3] Ecole Nationale Supèrieure de Chimie de Lille,undefined
来源：
Journal of Phase Equilibria and Diffusion | 2017年 / 38卷
关键词：
free energy calculations; molecular dynamics; phase transformations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of Meyer and Entel and the bond order potential (BOP) developed by Müller et al. The suitability of the potentials for investigating structural transformations in Fe was verified using nonequilibrium free energy calculations and molecular dynamics simulations. The results showed that the EAM potential is capable of describing the bcc → fcc and fcc → bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used.
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页码：185 / 194
页数：9
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