Phase Transition of Solid Hexabromoethane

Solid-solid phase transition in hard ellipsoids.

We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [P. Pfleiderer and T. Schilling, Phys. Rev. E 75, 020402 (2007)]. showed that for aspect ratios a/b>or=3 the previously suggested stretched-fcc phase [D. Frenkel and B. Mulder, Mol. Phys. 55, 1171 (1985)] is unstable with respect to a simple monoclinic phase with two ellipsoids of...

Finding transition states for crystalline solid-solid phase transformations.

We present a method to identify transition states and minimum energy paths for martensitic solid-solid phase transformations, thereby allowing quantification of the activation energies of such transformations. Our approach is a generalization of a previous method for identifying transition states for chemical reactions, namely the climbing image-nudged elastic band algorithm, where here the glo...

A Mean Field Analysis of the Fluid/solid Phase Transition

We study the fluid/solid phase transition via a mean field model. Our first result is the derivation of a variational characterization of the entropy density, compatible with the infinite volume limit. We then determine the optimizing particle distributions for small energy density and a range of particle density, though we can only prove they are local, not global, minima of the entropy densit...

Character of the α-β phase transition in solid oxygen

Strain-induced phase transition of a C58 solid.

Four kinds of C58-based carbon solids and some of their physical properties are predicted by the first principles calculations. These carbon solids display different electronic structures, due to their different space symmetries and connecting patterns. Among these solids, the most stable one with the P3m1 space group displays semiconducting properties, with a direct band gap of about 0.12 eV, ...