Calculating free energies of point defects from ab initio

被引：53

作者：

Zhang, Xi ^{[1
]}

Grabowski, Blazej ^{[1
]}

Hickel, Tilmann ^{[1
]}

Neugebauer, Joerg ^{[1
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 148卷

基金：

欧洲研究理事会;

关键词：

Ab initio; Point defects; Finite temperatures; ELASTIC BAND METHOD; 1ST-PRINCIPLES CALCULATIONS; VACANCY CONCENTRATIONS; INTERSTITIAL CLUSTERS; SELF-INTERSTITIALS; H ALLOYS; IRON; DIFFUSION; HYDROGEN; DYNAMICS;

D O I：

10.1016/j.commatsci.2018.02.042

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The formation and lifetime of point defects is governed by an interplay of kinetics and thermodynamic stability. To evaluate the stability under process conditions, empirical potentials and ab initio calculations at T = 0 K are often not sufficient. Therefore, various concepts to determine the full temperature dependence of the free energy of point defects with ab initio accuracy are reviewed. Examples for the importance of accurately describing defect properties include the stabilization of vacancies by impurities and the non-Arrhenius behaviour of vacancy formation energies due to anharmonic lattice vibrations. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：249 / 259

页数：11

共 105 条

[1] Iron under Earth's core conditions:: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations -: art. no. 165118 [J].

Alfè, D ;

Price, GD ;

Gillan, MJ .

PHYSICAL REVIEW B, 2002, 65 (16) :1-11

[2] Complementary approaches to the ab initio calculation of melting properties [J].

Alfè, D ;

Gillan, MJ ;

Price, GD .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (14) :6170-6177

[3] The melting curve of iron at the pressures of the Earth's core from ab initio calculations [J].

Alfè, D ;

Gillan, MJ ;

Price, GD .

NATURE, 1999, 401 (6752) :462-464

[4] Thermodynamics of hexagonal-close-packed iron under Earth's core conditions -: art. no. 045123 [J].

Alfè, D ;

Price, GD ;

Gillan, MJ .

PHYSICAL REVIEW B, 2001, 64 (04)

[5] Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics [J].

Alling, B. ;

Koermann, F. ;

Grabowski, B. ;

Glensk, A. ;

Abrikosov, I. A. ;

Neugebauer, J. .

PHYSICAL REVIEW B, 2016, 93 (22)

[6] LOCALIZED MAGNETIC STATES IN METALS [J].

ANDERSON, PW .

PHYSICAL REVIEW, 1961, 124 (01) :41-&

[7] Monovacancy and divacancy formation and migration in copper: A first-principles theory [J].

Andersson, DA ;

Simak, SI .

PHYSICAL REVIEW B, 2004, 70 (11) :115108-1

[8] Functional designed to include surface effects in self-consistent density functional theory [J].

Armiento, R ;

Mattsson, AE .

PHYSICAL REVIEW B, 2005, 72 (08)

[9] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[10] Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model [J].

Becquart, C. S. ;

Domain, C. ;

Sarkar, U. ;

DeBacker, A. ;

Hou, M. .

JOURNAL OF NUCLEAR MATERIALS, 2010, 403 (1-3) :75-88

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