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Author Rintoul, M. D. ♦ Torquato, S.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ HARD-SPHERE MODEL ♦ COMPUTERIZED SIMULATION ♦ ORDER PARAMETERS ♦ METASTABLE STATES ♦ PHASE DIAGRAMS ♦ BOND ANGLE ♦ MONTE CARLO METHOD ♦ PHASE TRANSFORMATIONS ♦ CRITICAL POINTS ♦ MOLECULAR DYNAMICS CALCULATIONS ♦ GLASS TRANSFORMATIONS
Abstract We present comprehensive results of large-scale molecular dynamics and Monte Carlo simulations of systems of dense hard spheres at volume fraction {phi} along the disordered, metastable branch of the phase diagram from the freezing-point {phi}{sub {ital f}} to random close packing volume {phi}{sub {ital c}}. It is shown that many previous simulations contained deficiencies caused by crystallization and finite-size effects. We quantify the degree of local crystallization through an order parameter and study it as a function of time and initial conditions to determine the necessary conditions to obtain truly random systems. This ordering criterion is used to show that previous methods employed to ascertain the degree of randomness are inadequate. A careful study of the pressure is also carried out along the entire metastable branch. In the vicinity of the random-close packing fraction, we show that the pressure scales as ({phi}{sub {ital c}}{minus}{phi}){sup {minus}{gamma}}, where {gamma}=1 and {phi}{sub {ital c}}=0.644{plus_minus}0.005. Contrary to previous studies, we find no evidence of a thermodynamic glass transition. {copyright} {ital 1996 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-11-01
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 105
Issue Number 20


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