The $\ensuremath{\alpha}\ensuremath{\rightleftarrows}\ensuremath{\beta}$ phase transition in AgI is studied with use of the new molecular-dynamics technique which allows for a dynamical variation of the shape and size of the cell. In the present model, upon heating of $\ensuremath{\beta}$-AgI, the iodine ions undergo a hep \ensuremath{\rightarrow} bee transformation and silver ions become mobile, whereas the reverse transformation is observed on cooling of $\ensuremath{\alpha}$-AgI. The calculated $\ensuremath{\alpha}\ensuremath{\rightleftarrows}\ensuremath{\beta}$ transition temperature and structural and dynamical properties are in good agreement with experiments.
The effect of a small imaginary part ${\ensuremath{\epsilon}}_{2}$ to the dielectric constant on the propagation of waves in a disordered medium near the Anderson localization t...
We examine the effect of long-range spatially correlated disorder on the Anderson localization transition in $d=2+\ensuremath{\epsilon}$ dimensions. This is described as a phase...
Crystal structures of metals are often treated as dense packing of atomic spheres. Face-centered cubic and hexagonal close-packed structures are favored in many metals. Long-per...
A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ${\mathrm{...
A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stre...
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