TY - JOUR
T1 - Coarse molecular-dynamics determination of the onset of structural transitions
T2 - Melting of crystalline solids
AU - Amat, Miguel A.
AU - Kevrekidis, Ioannis G.
AU - Maroudas, Dimitrios
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2006
Y1 - 2006
N2 - Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach provides a means for constructing effective free-energy landscapes of structural transitions in condensed matter. The predictions of the approach for the thermodynamic melting point of a model silicon system are in excellent agreement with those of "traditional" techniques for melting-point calculations, as well as with literature values.
AB - Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach provides a means for constructing effective free-energy landscapes of structural transitions in condensed matter. The predictions of the approach for the thermodynamic melting point of a model silicon system are in excellent agreement with those of "traditional" techniques for melting-point calculations, as well as with literature values.
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U2 - 10.1103/PhysRevB.74.132201
DO - 10.1103/PhysRevB.74.132201
M3 - Article
AN - SCOPUS:33749333324
SN - 1098-0121
VL - 74
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 13
M1 - 132201
ER -