Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in
terms of changes in coordination number, packing density, and interatomic distances, and …

Atomic diffusion is a spontaneous process and significantly influences properties of
materials, such as fracture toughness, creep-fatigue properties, thermal conductivity …

The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic
approximation, shows imaginary branches that make it mechanically unstable. In this Letter …

Experimental studies established that calcium undergoes several counterintuitive transitions
under pressure: fcc→ bcc→ simple cubic→ Ca-IV→ Ca-V, and becomes a good …

The temperature-driven fcc-to-bcc phase transition in calcium is examined by a fully ab initio-
based integrated technique including all relevant finite-temperature excitation mechanisms …

High-pressure phase transformations of Ca are studied using the metadynamics method to
explore the anharmonic free-energy surface, together with a genetic algorithm structural …

Resistively heated diamond-anvil cells have been used together with synchrotron x-ray
diffraction to investigate the phase diagram of calcium up to 50 GPa and 800 K. The phase …

The recently discovered high pressure phase VII of calcium [M. Sakata et al., Phys. Rev. B
83, 220512 (R)(2011)] has the highest superconducting transition temperature (T c) of 29 K …

Ca-III, the first superconducting calcium phase under pressure, was identified as simple-
cubic (sc) by previous X-ray diffraction (XRD) experiments. In contrast, all previous …