Monte Carlo simulation study of the two-dimensional melting mechanism

Journal Article · Tue Mar 15 04:00:00 EST 1983 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.445098· OSTI ID:5703263

Allen, M P; Frenkel, D; Gignac, W; McTague, J P

We report here a Monte Carlo study of the thermodynamic and structural properties of a two-dimensional system of 2500 particles interacting by a repulsive inverse sixth power potential. Particular effort was made in the melting region, both to identify the defect structures and to ascertain the thermodynamic changes associated with the transition. Significant precursor fluctuations occurred on both the solid and fluid sides, and the unbinding of dislocation pairs was observed on melting. More complex defect patterns, including grain boundary loops, were also generated near melting. The Kosterlitz--Thouless, Halperin--Nelson, and Young dimensionless elastic constant approached the universal value 16..pi.. in the solid, and the orientational correlation range tended to diverge in the fluid near freezing. However, we were unable to distinguish between a very weak (..delta..V/Vapprox. =0.7%) first order and a continuous transition, since both spatial structures and temporal relaxations became exceedingly long.

• Research Organization: Department of Chemistry, University of California, Los Angeles, California 90024
• OSTI ID: 5703263
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 78:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

656000* -- Condensed Matter Physics
657006 -- Theoretical Physics-- Statistical Physics & Thermodynamics-- (-1987)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
FLUIDS
MATHEMATICAL MODELS
MELTING
MONTE CARLO METHOD
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
SIMULATION
SOLIDS
THERMODYNAMIC PROPERTIES
TWO-DIMENSIONAL CALCULATIONS