Transformations in the solid state are of considerable interest, both for fundamental reasons
and because they underpin important technological applications. The interest spans a wide …

The nudged elastic band (NEB) method, as a popular technique for studying reaction paths
due to its efficiency, has not been extensively used in solid state physics because of the …

Single crystals of the van der Waals layered ferrielectric material CuInP2S6 spontaneously
phase separate when synthesized with Cu deficiency. Here we identify a route to form and …

We present a combined experimental and computational first-principles study of the
superionic and structural properties of CaF 2 at high PT conditions. We observe an …

We report real-time observations of a phase transition in the ionic solid CaF 2, a model AB 2
structure in high-pressure physics. Synchrotron x-ray diffraction coupled with dynamic …

In this article first-principles DFT calculations and molecular dynamics simulations using
empirical potentials have been used to study four different polymorphs of uranium dioxide …

The diffusivities of linear hydrocarbons (CH4, C2H6, C2H4, C3H8, C3H6, and C4H10) in
pure silica zeolite LTA (ITQ-29) are computed at 300 K and infinite dilution. To overcome the …

Molecular dynamics simulations are performed on the wurtzite-type structure (B 4) to the
rocksalt-type structure (B 1) pressure-induced phase transition in GaN. From this, a …

Molecular-dynamics simulations are carried out on the wurtzitelike (B 4) to rocksaltlike
structure (B 1) pressure-induced phase transition in ZnO. A tetragonal intermediate (i T) …

We study the phase diagram of calcium fluoride (CaF2) under pressure using classical
molecular dynamics simulations performed with a reliable pairwise interatomic potential of …