A Wang-Landau Monte Carlo Simulation of Melting in fcc Lennard-Jones System

被引：1

作者：

Sato, Kazufumi ^{[1
]}

Takizawa, Satoshi ^{[1
]}

Mohri, Tetsuo ^{[1
]}

机构：

[1] Hokkaido Univ, Grad Sch Engn, Div Engn & Mat Sci, Sapporo, Hokkaido 0608628, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2010年 / 79卷 / 08期

关键词：

melting; Wang-Landau Monte Carlo simulation; first-order transition; density of states; Lennard-Jones system; TRANSITION; GASES; MODEL;

D O I：

10.1143/JPSJ.79.084602

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the melting transition of the Lennard-Jones system using Wang-Landau Monte Carlo simulation. The obtained results show an abrupt increase of the density of states at a critical energy and as a result discontinuous changes in the internal energy and slope of the free energy appear which are typical features of first-order transition. The transition temperature is in agreement with previous simulation studies despite that the present model is basically the cell model. We discuss the role of the correlation effects and multiple occupation in a cell for melting transition based on our simulation results. Finally a conceivable melting mechanism is presented based on the present model.

引用

页数：7

共 23 条

[1] PHASE TRANSITION FOR A HARD SPHERE SYSTEM [J].

ALDER, BJ ;

WAINWRIGHT, TE .

JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (05) :1208-1209

[2]

Barker J.A., 1963, Lattice theories of the liquid state

[3] ENTROPY AND ENTHALPY CATASTROPHE AS A STABILITY LIMIT FOR CRYSTALLINE MATERIAL [J].

FECHT, HJ ;

JOHNSON, WL .

NATURE, 1988, 334 (6177) :50-51

[4] APPLICATION OF THE EMBEDDED-ATOM METHOD TO LIQUID TRANSITION-METALS [J].

FOILES, SM .

PHYSICAL REVIEW B, 1985, 32 (06) :3409-3415

[5]

Gómez L, 2003, PHYS REV LETT, V90, DOI [10.1103/PhysRevLett.90.095701, 10.1103/PhysRevLEtt.90.095701]

[6] INTERSTITIALCY MODEL FOR CONDENSED MATTER STATES OF FACE-CENTERED-CUBIC METALS [J].

GRANATO, AV .

PHYSICAL REVIEW LETTERS, 1992, 68 (07) :974-977

[7] Melting mechanisms at the limit of superheating [J].

Jin, ZH ;

Gumbsch, P ;

Lu, K ;

Ma, E .

PHYSICAL REVIEW LETTERS, 2001, 87 (05) :55703-1

[8] Critical phenomena in gases II. Vapour pressures and boiling points [J].

Lennard-Jones, JE ;

Devonshire, AF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1938, 165 (A920) :0001-0011

[9] Critical phenomena in gases - I [J].

Lennard-Jones, JE ;

Devonshire, AF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1937, 163 (A912) :0053-0070

[10] Nonequilibrium melting and crystallization of a model Lennard-Jones system [J].

Luo, SN ;

Strachan, A ;

Swift, DC .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (24) :11640-11649

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