TY - JOUR

T1 - Thermodynamic properties of binary alloys from monte carlo simulations

AU - Lim, S. H.

AU - Hasebe, M.

AU - Murch, G. E.

AU - Oates, W. A.

N1 - Funding Information:
The authors are grateful to the Australian Research Council for its financial support of this project.

PY - 1990/8

Y1 - 1990/8

N2 - The relations between the thermodynamic properties of the unary lattice gas and the equivalent binary substitutional and interstitial alloys are discussed. New methods for the estimation of the partial particle energy in a lattice gas from Monte Carlo simulations in both the petit and grand canonical ensembles are presented and evaluated. Taken together with well established procedures for estimating the particle chemical potential and more recent procedures for estimating the lattice gas pressure, it becomes possible, for the first time, to obtain reliable determinations of both the partial and integral quantities for internal energy, entropy and free energy at a given temperature and composition in a rigid binary alloy from the one Monte Carlo experiment in either ensemble. Some illustrative results are given for the square lattice with nearest neighbour interactions.

AB - The relations between the thermodynamic properties of the unary lattice gas and the equivalent binary substitutional and interstitial alloys are discussed. New methods for the estimation of the partial particle energy in a lattice gas from Monte Carlo simulations in both the petit and grand canonical ensembles are presented and evaluated. Taken together with well established procedures for estimating the particle chemical potential and more recent procedures for estimating the lattice gas pressure, it becomes possible, for the first time, to obtain reliable determinations of both the partial and integral quantities for internal energy, entropy and free energy at a given temperature and composition in a rigid binary alloy from the one Monte Carlo experiment in either ensemble. Some illustrative results are given for the square lattice with nearest neighbour interactions.

UR - http://www.scopus.com/inward/record.url?scp=84912931287&partnerID=8YFLogxK

U2 - 10.1080/13642819008226985

DO - 10.1080/13642819008226985

M3 - Article

AN - SCOPUS:84912931287

SN - 1364-2812

VL - 62

SP - 173

EP - 191

JO - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

JF - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

IS - 2

ER -