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• W2056542939 abstract "This computational study addresses the thermodynamical stability of superheated crystals. Molecular dynamics simulations are employed to derive the caloric curves of the solid and liquid phases of a material. Caloric curves are used to derive thermodynamic state functions, the parameters of the equilibrium melting phase transition, and the regions of thermodynamical stability of the liquid and solid phases. Molecular dynamics trajectories are also analyzed to gain insight on the mechanisms leading to the instability of the homogeneous superheated solid phase. This study shows that in simple and homogeneous solids the configurational entropy is not zero and that its excitations can occur without disrupting the crystallinity of the lattice. The superheating and supercooling limits of the solid and liquid phases are found to correspond to states of equal entropy and enthalpy." @default.
• W2056542939 created "2016-06-24" @default.
• W2056542939 creator A5032799390 @default.
• W2056542939 creator A5090612384 @default.
• W2056542939 date "2010-05-07" @default.
• W2056542939 modified "2023-10-17" @default.
• W2056542939 title "Thermodynamic stability limits of simple monoatomic materials" @default.
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• W2056542939 doi "https://doi.org/10.1063/1.3427247" @default.
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