publication . Preprint . 2017

Microcanonical Monte Carlo approach for computing melting curves by atomistic simulations

Davis, Sergio; Gutiérrez, Gonzalo;
Open Access English
  • Published: 17 Mar 2017
Abstract
We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating temperature $T_{LS}$ obtained are in close agreement (well within the microcanonical temperature fluctuations) with standard molecular dynamics one-phase and two-phase methods. These results validate the use of microcanonical Monte Carlo to compute melting points, a method which has the advantage of only requiring the configurational degrees of freedom. Our findings show that the strict preservation of the Hamiltonian dynamics does not ...
Subjects
arXiv: Condensed Matter::SuperconductivityCondensed Matter::Soft Condensed Matter
free text keywords: Condensed Matter - Statistical Mechanics
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