Promotion of crystal phase transitions by mass-of-cell control in molecular dynamics simulations: Phase transitions in benzene crystals

被引：4
作者：
Yonetani, Y
Yokoi, K
机构：
[1] Keio Univ, Sch Fundamental Sci & Technol, Kohoku Ku, Yokohama, Kanagawa 2238522, Japan
[2] Keio Univ, Fac Sci & Technol, Dept Appl Phys & Physicoinformat, Kohoku Ku, Yokohama, Kanagawa 2238522, Japan
来源：
MOLECULAR SIMULATION | 2001年 / 26卷 / 04期
关键词：
molecular dynamics simulation; Parrinello-Rahman constant-pressure method; benzene crystal; phase transition; global search;
D O I：
10.1080/08927020108024508
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 promotion of crystal phase transitions in molecular dynamics (MD) simulations was realized by controlling the momentum of the MD cell. It was implemented by increasing the mass or velocity of the MD cell instantaneously during simulations within the framework of the constant-pressure method by Parrinello and Rahman. This method induced phase transitions in benzene crystals which have not been obtained in conventional MD simulations. This method is useful for the global search of stable (and metastable) crystal structures.
引用
收藏
页码：273 / 285
页数：13
相关论文
共 47 条
[41]   Structure, phase transitions and molecular dynamics in 4-aminopyridinium hexachloroantimonate(V), [4-NH2C5H4NH][SbCl6] [J].
Kulicka, B ;
Jakubas, R ;
Pietraszko, A ;
Medycki, W ;
Swiergiel, J .
JOURNAL OF MOLECULAR STRUCTURE, 2006, 783 (1-3) :88-95
[42]   Crystal structure and phase transitions in the new crystals of [(CH3)2NH2]2CuCl4[(CH3)2NH2]Cl [J].
L. F. Kirpichnikova ;
A. Pietraszko ;
W. Bednarski ;
S. Waplak ;
A. U. Sheleg .
Crystallography Reports, 2004, 49 :86-93
[43]   Crystal structure and phase transitions in the new crystals of [(CH3)2NH2]2CuCl4[(CH3)2NH2]Cl [J].
Kirpichnikova, LF ;
Pietraszko, A ;
Bednarski, W ;
Waplak, S ;
Sheleg, AU .
CRYSTALLOGRAPHY REPORTS, 2004, 49 (01) :86-93
[44]   Characteristic features of the molecular dynamics and phase transitions of mixed [(NH4)1-xRbx]3H(SO4)2 (x=0, 0.8, and 1) crystals using 1H and 87Rb NMR [J].
Lim, Ae Ran .
JOURNAL OF MOLECULAR STRUCTURE, 2012, 1010 :32-37
[45]   H-1 NMR study of molecular dynamics and phase transitions in (CH3NH3) 2PbBr6 and [N(CH3)(4)](2)SeCl6 [J].
Vishwanath, J. ;
Rao, C. Raghavendra ;
Murthy, B. V. S. ;
Ramesh, K. P. ;
Ramakrishna, J. .
PHASE TRANSITIONS, 1994, 51 (1-2) :97-109
[46]   Low-temperature phase transitions and dynamics of ammonium in (NH4)3H(SO4)2 and [(NH4)1−xRbx]3H(SO4)2 crystals [J].
L. S. Smirnov ;
A. I. Baranov ;
L. A. Shuvalov ;
L. Bobrowicz-Sarga ;
I. Natkaniec ;
S. Waplak .
Physics of the Solid State, 2001, 43 :117-126
[47]   A study of the phase transitions and proton dynamics of the superprotonic conductor Cs5H3(SO4)4 • 0.5H2O single crystal with 1H and 133Cs nuclear magnetic resonance [J].
Lim, Ae Ran .
JOURNAL OF SOLID STATE CHEMISTRY, 2008, 181 (04) :796-801
12345