117 citations · 216 across the 2 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2001★ 99 cited
Complementary approaches to the ab initio calculation of melting properties
D. Alfe`, M. J. Gillan, G. D. Price
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly…
cond-mat.mtrl-sci2001★ 117 cited
Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
D. Alfe`, M. J. Gillan, G. D. Price
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). Th…
cond-mat.mtrl-sci2000
Thermodynamic stability of Fe/O solid solution at inner-core conditions
D. Alfe`, G. D. Price, M. J. Gillan
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmon…