Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations

被引：1

作者：

Cuppari, M. G. Di V. ^{[1
]}

Veiga, R. G. A. ^{[1
]}

Goldenstein, H. ^{[2
]}

Guimaraes Silva, J. E. ^{[2
]}

Becquart, C. S. ^{[3
]}

机构：

[1] Univ Fed ABC, Av Estados 5001, BR-09210170 Santo Andre, SP, Brazil

[2] Univ Sao Paulo, Escola Politecn, Av Prof Mello Morais 2463, BR-05508030 Sao Paulo, SP, Brazil

[3] CNRS, Ecole Natl Super Chim Lille, UMR 8207, Unite Materiaux & Transformat, Bat C6, F-59655 Villeneuve Dascq, France

来源：

JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION | 2017年 / 38卷 / 03期

基金：

巴西圣保罗研究基金会;

关键词：

free energy calculations; molecular dynamics; phase transformations; AUSTENITE-FERRITE INTERFACE; MOLECULAR-DYNAMICS; FREE-ENERGY; SOLIDS; FCC; CRYSTALLINE; POTENTIALS; TRANSITION;

D O I：

10.1007/s11669-017-0524-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The stability of the body- and face-centered cubic lattices corresponding to the alpha and gamma 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 Muller 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.

引用

页码：185 / 194

页数：10

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