First-principles calculation of entropy for liquid metals

Demixing Instability in Dense MoltenMgSiO3and the Phase Diagram of MgO

(2013) Brian Boates et al.   PHYSICAL REVIEW LETTERS

Shock vaporization of silica and the thermodynamics of planetary impact events

(2012) R. G. Kraus et al.   JOURNAL OF GEOPHYSICAL RESEARCH

Rapid determination of entropy and free energy of mixtures from molecular dynamics simulations with the two-phase thermodynamic model

(2012) Pin-Kuang Lai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

(2012) Hagai Eshet et al.   PHYSICAL REVIEW LETTERS

The kinetics of homogeneous melting beyond the limit of superheating

(2011) D. Alfè et al.   JOURNAL OF CHEMICAL PHYSICS

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model

(2011) Shao-Nung Huang et al.   Journal of Chemical Theory and Computation

Structural and thermodynamic properties of liquid Na-Li and Ca-Li alloys at high pressure

(2011) A. M. Teweldeberhan et al.   PHYSICAL REVIEW B

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

(2010) Shiang-Tai Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initioquality neural-network potential for sodium

(2010) Hagai Eshet et al.   PHYSICAL REVIEW B

MgO phase diagram from first principles in a wide pressure-temperature range

(2010) A. B. Belonoshko et al.   PHYSICAL REVIEW B

Statistical mechanics model for the transit free energy of monatomic liquids

(2010) Duane C. Wallace et al.   PHYSICAL REVIEW E

First-Principles Simulations of Lithium Melting: Stability of the bcc Phase Close to Melting

(2010) E. R. Hernández et al.   PHYSICAL REVIEW LETTERS

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Melting curve of aluminum up to 300 GPa obtained throughab initiomolecular dynamics simulations

(2009) J. Bouchet et al.   PHYSICAL REVIEW B

Improved model for the transit entropy of monatomic liquids

(2009) Duane C. Wallace et al.   PHYSICAL REVIEW E

Effects of Inner-Core 2pStates on Melting Curve and Structure of Dense Sodium at High Pressures

(2008) Aki Yamane et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN