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Solid−Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics

✍ Scribed by Luo, Fen; Chen, Xiang-Rong; Cai, Ling-Cang; Ji, Guang-Fu

Book ID
121267970
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
467 KB
Volume
55
Category
Article
ISSN
0021-9568

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Interfacial Excess Free Energies of Soli
Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration
✍ Frédéric Leroy; Daniel J. V. A. dos Santos; Florian Müller-Plathe 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 244 KB

## Abstract A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a thermodynamic integration scheme that reversibl