NEW MONTE-CARLO METHOD TO COMPUTE THE FREE-ENERGY OF ARBITRARY SOLIDS - APPLICATION TO THE FCC AND HCP PHASES OF HARD-SPHERES

被引:1055
作者
FRENKEL, D [1 ]
LADD, AJC [1 ]
机构
[1] UNIV CALIF DAVIS,DEPT APPL SCI,DAVIS,CA 95616
关键词
D O I
10.1063/1.448024
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
引用
收藏
页码:3188 / 3193
页数:6
相关论文
共 16 条
[1]  
Abramowitz M., 1970, HDB MATH FNCTIONS
[2]   CRYSTAL TRANSFORMATION FOR HARD SPHERES [J].
ALDER, BJ ;
CARTER, BP ;
YOUNG, DA .
PHYSICAL REVIEW, 1969, 183 (03) :831-&
[3]   STUDIES IN MOLECULAR DYNAMICS .V. HIGH-DENSITY EQUATION OF STATE AND ENTROPY FOR HARD DISKS AND SPHERES [J].
ALDER, BJ ;
HOOVER, WG ;
YOUNG, DA .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (08) :3688-&
[4]   HARD SPHERE EQUATION OF STATE IN CLOSE-PACKED LIMIT [J].
ALDER, BJ ;
YOUNG, DA ;
MANSIGH, MR ;
SALSBURG, ZW .
JOURNAL OF COMPUTATIONAL PHYSICS, 1971, 7 (03) :361-&
[5]  
FRENKEL D, UNPUB
[6]   THERMODYNAMIC PROPERTIES OF FLUID AND SOLID PHASES FOR INVERSE POWER POTENTIALS [J].
HOOVER, WG ;
GRAY, SG ;
JOHNSON, KW .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (03) :1128-&
[7]   USE OF COMPUTER EXPERIMENTS TO LOCATE MELTING TRANSITION AND CALCULATE ENTROPY IN SOLID PHASE [J].
HOOVER, WG ;
REE, FH .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) :4873-+
[8]   MELTING TRANSITION AND COMMUNAL ENTROPY FOR HARD SPHERES [J].
HOOVER, WG ;
REE, FH .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (08) :3609-&
[9]   THE STABILITY OF FCC AND HCP HARD-SPHERE CRYSTALS [J].
KRATKY, KW .
CHEMICAL PHYSICS, 1981, 57 (1-2) :167-174
[10]   NEW HIGH-PRESSURE PHASE OF SOLID HE-4 IS BCC [J].
LEVESQUE, D ;
WEIS, JJ ;
KLEIN, ML .
PHYSICAL REVIEW LETTERS, 1983, 51 (08) :670-673