The intention of the current study is to investigate structure, ion transport and reactivity of various forms of the cobalt pentlandite, Co9S8, at different temperatures using atomistic simulation methods with the support ...

Transition metal nanoclusters have attracted a significant attention in both theoretical and experimental studies due to their unique properties such as structural, electronic and magnetic. These properties are distinct, ...

The importance of gold for scientific uses is of fundamental importance to research and technology developments. The bulk gold shows reluctance to participate in chemical reactions, the effect which has been corrected by ...

We have derived a potential model for °uorapatite Ca10(PO4)6F2, ¯tted to structure, elastic constants and vibrational frequencies of the phosphate groups, which is compatible with existing calcite and °uorite potential ...

Planewave pseudopotential calculations were conducted to predict the energetics and phase stability of Pt-Cr and Ru-Cr binary alloys. Validation of appropriate number of k-points and planewave energy cut-off was carried out ...