11 research outputs found
First principles simulations of direct coexistence of solid and liquid aluminium
First principles calculations based on density functional theory, with
generalised gradient corrections and ultrasoft pseudopotentials, have been used
to simulate solid and liquid aluminium in direct coexistence at zero pressure.
Simulations have been carried out on systems containing up to 1000 atoms for 15
ps. The points on the melting curve extracted from these simulations are in
very good agreement with previous calculations, which employed the same
electronic structure method but used an approach based on the explicit
calculation of free energies [L. Vo\v{c}adlo and D. Alf\`e, Phys. Rev. B, {\bf
65}, 214105 (2002).]Comment: To appear in Phys. Rev.
Prepyramid-to-pyramid transition of SiGe islands on Si(001)
The morphology of the first three-dimensional islands appearing during
strained growth of SiGe alloys on Si(001) was investigated by scanning
tunneling microscopy. High resolution images of individual islands and a
statistical analysis of island shapes were used to reconstruct the evolution of
the island shape as a function of size. As they grow, islands undergo a
transition from completely unfacetted rough mounds (prepyramids) to partially
{105} facetted islands and then they gradually evolve to {105} facetted
pyramids. The results are in good agreement with the predictions of a recently
proposed theoretical model
Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve
{\em Ab initio} techniques based on density functional theory in the
projector-augmented-wave implementation are used to calculate the free energy
and a range of other thermodynamic properties of liquid iron at high pressures
and temperatures relevant to the Earth's core. The {\em ab initio} free energy
is obtained by using thermodynamic integration to calculate the change of free
energy on going from a simple reference system to the {\em ab initio} system,
with thermal averages computed by {\em ab initio} molecular dynamics
simulation. The reference system consists of the inverse-power pair-potential
model used in previous work. The liquid-state free energy is combined with the
free energy of hexagonal close packed Fe calculated earlier using identical
{\em ab initio} techniques to obtain the melting curve and volume and entropy
of melting. Comparisons of the calculated melting properties with experimental
measurement and with other recent {\em ab initio} predictions are presented.
Experiment-theory comparisons are also presented for the pressures at which the
solid and liquid Hugoniot curves cross the melting line, and the sound speed
and Gr\"{u}neisen parameter along the Hugoniot. Additional comparisons are made
with a commonly used equation of state for high-pressure/high-temperature Fe
based on experimental data.Comment: 16 pages including 6 figures and 5 table