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

被引：133

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

共 50 条

[41] ROTATIONAL TRANSITIONS IN SOLID-STATE
ASLAKSEN, EW
PHYSICS LETTERS A, 1972, A 40 (01) : 47 - &
[42] Solid-solid transitions induced by repulsive interactions
Hemmer, PC
Velasco, E
Mederos, L
Navascués, G
Stell, G
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (05): : 2268 - 2275
[43] Making movies of solid-state reactions and phase transitions
Foxman, Bruce M.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
[44] CRYSTALLOGRAPHIC APPROACHES TO SOLID-STATE PHASE-TRANSITIONS
ABRAHAMS, SC
KRISTALLOGRAFIYA, 1981, 26 (06): : 1269 - 1274
[45] A method of solid-solid phase equilibrium calculation by molecular dynamics
Karavaev, A. V.
Dremov, V. V.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2016, 28 (49)
[46] Modeling Solid-Solid Phase Transitions in PETN Using Density Functional Theory
Le, Nam Q.
Schweigert, Igor V.
SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 2018, 1979
[47] MOLECULAR SIGNIFICANCE OF HEATS OF TRANSITION FOR SOLID-SOLID PHASE-TRANSITIONS OF TRITRIACONTANE
STROBL, GR
COLLOID AND POLYMER SCIENCE, 1978, 256 (05) : 427 - 445
[48] MOHO, A SOLID-SOLID PHASE TRANSITION
LAMPING, NE
GANGI, AF
TRANSACTIONS-AMERICAN GEOPHYSICAL UNION, 1971, 52 (04): : 352 - &
[49] Solid-solid phase transitions: Interface controlled reactivity and formation of intermediate structures
Leoni, Stefano
CHEMISTRY-A EUROPEAN JOURNAL, 2007, 13 (36) : 10022 - 10029
[50] Viscosity solutions to a model for solid-solid phase transitions driven by material forces
Sheng, Wancheng
Zhu, Peicheng
NONLINEAR ANALYSIS-REAL WORLD APPLICATIONS, 2018, 39 : 14 - 32

← 1 2 3 4 5 →