Vibrational and thermoelastic properties of bcc iron from selected EAM potentials

被引：11

作者：

Dragoni, Daniele ^{[1
,2
,5
]}

Ceresoli, Davide ^{[3
,4
]}

Marzari, Nicola ^{[1
,2
]}

机构：

[1] Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland

[2] Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland

[3] CNR, ISTM, I-20133 Milan, Italy

[4] INSTM UdR Milano, I-20133 Milan, Italy

[5] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 152卷

基金：

瑞士国家科学基金会;

关键词：

Iron; EAM; Empirical potentials; Phonons; Thermodynamics; Elasticity; EMBEDDED-ATOM METHOD; MOLECULAR-DYNAMICS SIMULATIONS; INTERATOMIC POTENTIALS; THERMODYNAMIC PROPERTIES; ELASTIC-CONSTANTS; TRANSITION-METALS; SINGLE-CRYSTALS; PHASE-DIAGRAM; ALPHA-IRON; MODEL;

D O I：

10.1016/j.commatsci.2018.05.038

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular dynamics simulations are used to address temperature effects, where dynamical matrices are constructed as a time average of the second moment of the atomic displacements. The C-11, C-44, C' elastic constants are then obtained from the sound velocities along high symmetry directions in reciprocal space. Results are compared to ultrasonic measurements and highlight the limitations of the potentials considered here in describing thermoelastic properties.

引用

页码：99 / 106

页数：8

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