R. Drautz

Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map

In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal alloys may be rationalised in terms of the average valence-electron count

Atomic Assembly of Thin Film Materials

\bar{N}

Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system

and the composition-dependent relative volume-difference

Valence-dependent analytic bond-order potential for transition metals

\overline{\Delta V/V}

Analytic bond-order potential for predicting structural trends across the sp-valent elements

. We elucidate the interplay of these factors by comparing density-functional theory calculations to an empirical structure map based on experimental data. In particular, we calculate the heat of formation for the TCP phases A15, C14, C15, C36,

Analytic bond-order potential for the gallium arsenide system

\chi

Obtaining cluster expansion coefficients in ab initio thermodynamics of multicomponent lattice-gas systems

,

Bond-order potential for silicon

\mu

Analytic bond-order potentials for modelling the growth of semiconductor thin films

, and

Binding-energy relations and equations of state for the 4 d and 5 d transition metals

\sigma