ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Publications

Topological k-space refinement of the configurational energy of alloys

O. Shchyglo, V. N. Bugaev, R. Drautz, A. Udyansky, H. Reichert, H. Dosch.

Physical Review B, 72, 140201 , (2005)

Abstract
We present an iterative refinement procedure for the construction of k-space interactions in binary alloys. The procedure consists of successive steps, which refine the topological features of the k-space interactions and naturally incorporate long-ranging interactions. We apply this scheme to the fcc lattice and create a limited set of ordered structures, which allows us to calculate interactions at selected k-space points. We demonstrate that the energies of a few ab initio calculated input structures are sufficient for the construction of the relevant k-space interaction parameters in Cu3Au.


Keyword(s): INTERATOMIC LATTICE POTENTIALS; GENERAL CRYSTAL-STRUCTURES; SOLID-SOLUTIONS; SYMMETRY; ORDER
DOI: 10.1103/PhysRevB.72.140201
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