Solid-state dimer method for calculating solid-solid phase transitions

被引：121

作者：

Xiao, Penghao ^{[1
,2
]}

Sheppard, Daniel ^{[3
]}

Rogal, Jutta ^{[4
]}

Henkelman, Graeme ^{[1
,2
]}

机构：

[1] Univ Texas Austin, Dept Chem, Austin, TX 78712 USA

[2] Univ Texas Austin, Inst Computat & Engn Sci, Austin, TX 78712 USA

[3] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

[4] Ruhr Univ Bochum, Interdisciplinary Ctr Adv Mat Simulat, D-44780 Bochum, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 17期

基金：

美国国家科学基金会;

关键词：

FINDING SADDLE-POINTS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELASTIC BAND METHOD; AB-INITIO; BASIS-SET; TRANSFORMATIONS; METASTABILITY; SYSTEMS; PATHS;

D O I：

10.1063/1.4873437

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 dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechanism. Example calculations include concerted phase transitions between CdSe polymorphs and a nucleation and growth mechanism for the A15 to BCC transition in Mo. (C) 2014 AIP Publishing LLC.

引用

页数：6

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