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Title: Efficient determination of alloy ground-state structures
Authors: Seko, Atsuto  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0002-2473-3837 (unconfirmed)
Shitara, Kazuki
Tanaka, Isao  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0002-4616-118X (unconfirmed)
Author's alias: 世古, 敦人
Issue Date: 10-Nov-2014
Publisher: American Physical Society
Journal title: Physical Review B
Volume: 90
Issue: 17
Thesis number: 174104
Abstract: We propose an efficient approach to accurately finding the ground-state structures in alloys based on the cluster expansion method. In this approach, a small number of candidate ground-state structures are obtained without any information regarding the energy. To generate the candidates, we employ the convex hull constructed from the correlation functions of all possible structures by using an efficient algorithm. This approach is applicable to not only simple lattices, but also complex lattices. First, we evaluate the convex hulls for binary alloys with four types of simple lattice. Then we discuss the structures on the vertices. To examine the accuracy of this approach, we perform a set of density functional theory calculations and the cluster expansion for the Ag-Au alloy and compare the formation energies of the vertex structures with those of all possible structures. As applications, the ground-state structures of the intermetallic compounds CuAu, CuAg, CuPd, AuAg, AuPd, AgPd, MoTa, MoW, and TaW are similarly evaluated. Finally, the energy distribution is obtained for different cation arrangements in the MgAl[2]O[4] spinel, for which long-range interactions are essential for the accurate description of its energetics.
Rights: ©2014 American Physical Society
URI: http://hdl.handle.net/2433/192440
DOI(Published Version): 10.1103/PhysRevB.90.174104
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