A simple method for constructing a reliable initial atomic configuration of a general interface for energy calculation

被引：13

作者：

Dai, Fu-Zhi ^{[1
]}

Zhang, Wen-Zheng ^{[1
]}

机构：

[1] Tsinghua Univ, Sch Mat Sci & Engn, Key Lab Adv Mat MOE, Beijing 100084, Peoples R China

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2014年 / 22卷 / 03期

关键词：

complex interface; initial atomic configuration; interfacial energy; WT-PERCENT CR; AUSTENITE-FERRITE INTERFACE; DUPLEX STAINLESS-STEEL; MOLECULAR-DYNAMICS; HABIT PLANE; GAMMA-IRON; PURE FE; ALLOY; CRYSTALLOGRAPHY; SIMULATION;

D O I：

10.1088/0965-0393/22/3/035005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Interfacial energy calculated with an atomistic model is very sensitive to adding atoms to or removing atoms from the interface, especially when the interface has a general orientation. Therefore, it is crucial to construct an appropriate initial atomic configuration in order to obtain a reliable value for the interfacial energy from atomistic simulations. In this work, a simple method is proposed for constructing the atomic configuration of a general interface under the condition that the interface is virtually free of interstitial and vacancy. The validity of the method is demonstrated by using it to calculate the equilibrium morphology of precipitates with interfaces in irrational orientations, which shows good agreement with experimental observations.

引用

页数：9