Free energy of grain boundaries from atomistic computer simulation

被引：3
|
作者：
Ganguly, Saswati [1 ]
Horbach, Juergen [1 ]
机构：
[1] Heinrich Heine Univ Dusseldorf, Inst Theoret Phys Weiche Mat 2, Univ Str 1, D-40225 Dusseldorf, Germany
来源：
PHYSICAL REVIEW E | 2018年 / 98卷 / 03期
关键词：
CENTERED-CUBIC METALS; FACETING-DEFACETING TRANSITION; 5 MACROSCOPIC PARAMETERS; FCC METALS; MOLECULAR-DYNAMICS; PHASE-TRANSITIONS; MONTE-CARLO; SOLIDS; MOBILITY; TRANSMISSION;
D O I：
10.1103/PhysRevE.98.031301
中图分类号：
O35 [流体力学]; O53 [等离子体物理学];
学科分类号：
070204 ; 080103 ; 080704 ;
摘要：
A thermodynamic integration (TI) scheme is presented that allows us to compute the free energy of grain boundaries (GBs) in crystals from an atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary temperatures and allows for a systematic extrapolation to the thermodynamic limit. It is applied to a Sigma 11 GB in a face-centered-cubic Lennard-Jones crystal. At a constant density, the GB free energy shows a nonmonotonic temperature dependence with a maximum at about half the melting temperature, and the GB changes from a rigid to a rough interface with distinct finite-size scaling above this temperature.
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页数：6
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