Existence of a stable compound in the Au-Ge alloy system

First-principles electronic structure calculations predict the existence of a crystalline compound in the Au-Ge system. The structure is found by matching the theoretically determined local atomic structure in the liquid state with that for experimentally known crystal structures in other alloys. Subsequently, the best matching crystalline...

Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics

We report the results of first-principles molecular-dynamics simulations for liquid and undercooled eutectic Au81Si19 alloys at various temperatures. Through comparisons between Au81Si19 and Au liquids, we show the strong effects of Si alloying on the atomic-scale structure, namely the occurrence of a well-defined chemical short-range order and...

Site occupation in the Cr-Ru and Cr-Os ? phases

The site occupation in the Cr-Ru and Cr-Os ? phases is computed as a function of temperature. Generally, in ? phases the larger atoms occupy the sites with larger coordinations numbers, as can be explained on the basis of atomic-size and electronic structure. However, for Cr2Ru and Cr2Os the atomic-size argument predicts that Ru and Os occupy...