Grain boundary migration at finite temperature: an ab initio molecular dynamics study

被引：11

作者：

Watson, Stuart C. ^{[1
]}

Madden, Paul A. ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

PHYSCHEMCOMM | 1998年 / 1卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1039/a806053c

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 process of migration of two types of symmetric grain boundaries at high temperatures in crystalline sodium has been studied with an efficient ab initio molecular dynamics method, which allowed the use of ca. 6700 atoms. Rapid migration of one boundary is achieved by a small amplitude collective shuffling of the atomic positions. The other boundary appears immobile on the simulation timescale, and reasons for this are discussed.

引用

页码：1 / 11

页数：11

共 50 条

[41] Dynamics of liquid and undercooled silicon: An ab initio molecular dynamics study [J].

Jakse, N. ;

Pasturel, A. .

PHYSICAL REVIEW B, 2009, 79 (14)

[42] Ab initio modelling of UN grain boundary interfaces [J].

Kotomin, E. A. ;

Zhukovkii, Yu F. ;

Bocharov, D. ;

Gryaznov, D. .

INTERNATIONAL CONFERENCE ON FUNCTIONAL MATERIALS AND NANOTECHNOLOGIES (FM&NT2012), 2012, 38

[43] High temperature diffusion in a NiO tilt grain boundary: A molecular dynamics study [J].

Meyer, M ;

Karakasidis, T ;

Waldburger, C .

INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS, PT 2, 1996, 207- :525-528

[44] High temperature diffusion in a NiO tilt grain boundary: a molecular dynamics study [J].

Meyer, M. ;

Karakasidis, T. ;

Waldburger, C. .

Materials Science Forum, 1996, 207-209 (pt 2) :525-528

[45] Grain boundary composition and conduction in HfO2: An ab initio study [J].

Xue, K. -H. ;

Blaise, P. ;

Fonseca, L. R. C. ;

Molas, G. ;

Vianello, E. ;

Traore, B. ;

De Salvo, B. ;

Ghibaudo, G. ;

Nishi, Y. .

APPLIED PHYSICS LETTERS, 2013, 102 (20)

[46] Ab initio study of a Y-doped Σ31 grain boundary in alumina [J].

CHEN Jun .

Science China(Physics,Mechanics & Astronomy), 2008, (11) :1607-1615

[47] Ab initio study of a Y-doped ∑31 grain boundary in alumina [J].

Jun Chen ;

Yun Xu ;

DongQuan Chen ;

JingLin Zhang .

Science in China Series G: Physics, Mechanics and Astronomy, 2008, 51 :1607-1615

[48] Ab initio study of a Y-doped Σ31 grain boundary in alumina [J].

Chen Jun ;

Xu Yun ;

Chen DongQuan ;

Zhang JingLin .

SCIENCE IN CHINA SERIES G-PHYSICS MECHANICS & ASTRONOMY, 2008, 51 (11) :1607-1615

[49] Ab initio molecular dynamics simulation of a room temperature ionic liquid [J].

Del Pópolo, MG ;

Lynden-Bell, RM ;

Kohanoff, J .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (12) :5895-5902

[50] Study of tritium migration in liquid Li2BeF4 with ab initio molecular dynamics [J].

Klix, A ;

Suzuki, A ;

Terai, T .

FUSION ENGINEERING AND DESIGN, 2006, 81 (1-7) :713-717

← 1 2 3 4 5 →