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

[31] The level set method for solid-solid phase transformations\
Javierre, E.
Vuik, C.
Vermolen, F.
Segal, A.
van der Zwaag, S.
NUMERICAL MATHEMATICS AND ADVANCED APPLICATIONS, 2006, : 712 - +
[32] DYNAMIC SOLID-SOLID TRANSITIONS WITH PHASE CHARACTERIZED BY AN ORDER-PARAMETER
FRIED, E
GURTIN, ME
PHYSICA D, 1994, 72 (04): : 287 - 308
[33] SYSTEMATIC CLASSIFICATION OF SYMMETRY CHANGES IN SOLID-SOLID PHASE-TRANSITIONS
HATCH, DM
STOKES, HT
JOURNAL OF METALS, 1985, 37 (08): : A40 - A40
[34] Mathematical Models for Solid-Solid Phase Transitions Driven by Configurational Forces
Zhu, Peicheng
ADVANCED TECHNOLOGIES IN MANUFACTURING, ENGINEERING AND MATERIALS, PTS 1-3, 2013, 774-776 : 488 - 492
[35] Variable cell nudged elastic band method for studying solid-solid structural phase transitions
Qian, Guang-Rui
Dong, Xiao
Zhou, Xiang-Feng
Tian, Yongjun
Oganov, Artem R.
Wang, Hui-Tian
COMPUTER PHYSICS COMMUNICATIONS, 2013, 184 (09) : 2111 - 2118
[36] Solid-solid Phase Transitions between Crystalline Polymorphs of Organic Materials
Rietveld, Ivo B.
CURRENT PHARMACEUTICAL DESIGN, 2023, 29 (06) : 445 - 461
[37] Two-step nucleation mechanism in solid-solid phase transitions
Peng, Yi
Wang, Feng
Wang, Ziren
Alsayed, Ahmed M.
Zhang, Zexin
Yodh, Arjun G.
Han, Yilong
NATURE MATERIALS, 2015, 14 (01) : 101 - 108
[38] Solid-solid phase transitions of organic-inorganic perovskite hybrids
Huh, Young Duk
Kim, Ji Hyun
JOURNAL OF THE KOREAN CRYSTAL GROWTH AND CRYSTAL TECHNOLOGY, 2005, 15 (02): : 86 - 91
[39] Solid-solid phase transitions in Fe nanowires induced by axial strain
Sandoval, Luis
Urbassek, Herbert M.
NANOTECHNOLOGY, 2009, 20 (32)
[40] Solid-solid phase transitions and phonon softening in an embedded-atom method model for iron
Sandoval, Luis
Urbassek, Herbert M.
Entel, Peter
PHYSICAL REVIEW B, 2009, 80 (21)

← 1 2 3 4 5 →