Computation of the free energy of solids

被引：17

作者：

Almarza, N. G. ^{[1
]}

机构：

[1] CSIC, Inst Quim Fis Rocasolano, E-28006 Madrid, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 21期

关键词：

D O I：

10.1063/1.2746231

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：

We present a procedure to compute the absolute free energy of solid phases by Monte Carlo simulation. The method is based on the so-called "Einstein-crystal" method of Frenkel and Ladd [J. Chem. Phys. 81, 3188 (1984)]. The new technique is more general and simplifies the calculation for systems with hard core interactions. In addition, the reference Einstein crystal is built up to fulfill translational invariance, which seems to reduce the system size dependence of the results. (c) 2007 American Institute of Physics.

引用

页数：3

共 5 条

[1]

Allen M. P., 2017, Computer Simulation of Liquids, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]

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

FRENKEL, D ;

LADD, AJC .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (07) :3188-3193

[3] 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-+

[4] MELTING TRANSITION AND COMMUNAL ENTROPY FOR HARD SPHERES [J].

HOOVER, WG ;

REE, FH .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (08) :3609-&

[5] Finite-size corrections to the free energies of crystalline solids [J].

Polson, JM ;

Trizac, E ;

Pronk, S ;

Frenkel, D .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (12) :5339-5342

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