Simulating Diffusion

被引:25
作者
Ammann, Michael W. [1 ]
Brodholt, John P. [1 ]
Dobson, David P. [1 ]
机构
[1] UCL, Dept Earth Sci, London WC1E 6BT, England
来源
THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS | 2010年 / 71卷
关键词
FE-MG INTERDIFFUSION; TOTAL-ENERGY CALCULATIONS; INITIO LATTICE-DYNAMICS; OXYGEN SELF-DIFFUSION; EARTHS LOWER MANTLE; AB-INITIO; MGSIO3; PEROVSKITE; POINT-DEFECTS; COMPUTER-SIMULATION; ELECTRICAL-CONDUCTIVITY;
D O I
10.2138/rmg.2010.71.10
中图分类号
P3 [地球物理学]; P59 [地球化学];
学科分类号
0708 ; 070902 ;
摘要
[No abstract available]
引用
收藏
页码:201 / 224
页数:24
相关论文
共 113 条
[1]   Schottky defect formation energy in MgO calculated by diffusion Monte Carlo -: art. no. 220101 [J].
Alfè, D ;
Gillan, MJ .
PHYSICAL REVIEW B, 2005, 71 (22)
[2]   PHON: A program to calculate phonons using the small displacement method [J].
Alfe, Dario .
COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (12) :2622-2633
[3]   DFT study of migration enthalpies in MgSiO3 perovskite [J].
Ammann, M. W. ;
Brodholt, J. P. ;
Dobson, D. P. .
PHYSICS AND CHEMISTRY OF MINERALS, 2009, 36 (03) :151-158
[4]  
[Anonymous], SOFTWARE PHONON
[5]   DIFFUSION MECHANISMS IN ORDERED ALLOYS - A DETAILED ANALYSIS OF 6-JUMP VACANCY CYCLE IN THE B2 TYPE LATTICE [J].
ARITA, M ;
KOIWA, M ;
ISHIOKA, S .
ACTA METALLURGICA, 1989, 37 (05) :1363-1374
[6]   Defect processes in MgAl2O4 spinel [J].
Ball, J. A. ;
Murphy, S. T. ;
Grimes, R. W. ;
Bacorisen, D. ;
Smith, R. ;
Uberuaga, B. P. ;
Sickafus, K. E. .
SOLID STATE SCIENCES, 2008, 10 (06) :717-724
[7]   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
[8]   Silicon diffusion in silicate minerals [J].
Bejina, F ;
Jaoul, O .
EARTH AND PLANETARY SCIENCE LETTERS, 1997, 153 (3-4) :229-238
[9]   Diffusion in minerals at high pressure:: a review [J].
Béjina, F ;
Jaoul, O ;
Liebermann, RC .
PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 2003, 139 (1-2) :3-20
[10]   A computer simulation study of the effect of pressure on Mg diffusion in forsterite [J].
Bejina, Frederic ;
Blanchard, Marc ;
Wright, Kate ;
Price, G. David .
PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 2009, 172 (1-2) :13-19