The compression curve of iron is measured up to 205 GPa at 298 K, under quasihydrostatic conditions in a diamond anvil cell. Above 150 GPa, the compression of this metal is significantly higher thanâ€¦ (More)

Surface alloying is a powerful way of varying physical and chemical properties of metals, for a number of applications from catalysis to nuclear and green technologies. Surfaces offer many degrees ofâ€¦ (More)

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements theâ€¦ (More)

The pressure effects on three different AlOOH structures (Î±, Î³, and Î´ phases) are systematically analyzed by density functional theory with different exchange and correlation energy functionalâ€¦ (More)

We performed first-principles calculations of the momentum distributions of annihilating electron-positron pairs in vacancies in uranium dioxide. Full atomic relaxation effects (due to bothâ€¦ (More)

Quantum nuclear zero-point motions in solid H(2) and D(2) under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecularâ€¦ (More)

We use first-principles calculations to provide direct evidence of the effect of aluminum, gallium, iron and uranium on the dynamical stability of Î´-plutonium. We first show that the Î´ phase isâ€¦ (More)