Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals

被引：25
作者：
de Jong, Maarten [1 ]
Kacher, J. [1 ,2 ]
Sluiter, M. H. F. [3 ]
Qi, L. [1 ]
Olmsted, D. L. [1 ]
van de Walle, A. [4 ]
Morris, J. W., Jr. [1 ]
Minor, A. M. [1 ,2 ]
Asta, M. [1 ]
机构：
[1] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA
[3] Delft Univ Technol, Dept Mat Sci & Engn, 3mE, NL-2628 CD Delft, Netherlands
[4] Brown Univ, Sch Engn, Providence, RI 02912 USA
来源：
PHYSICAL REVIEW LETTERS | 2015年 / 115卷 / 06期
基金：
美国国家科学基金会;
关键词：
RHENIUM SINGLE-CRYSTALS; QUASI-RANDOM STRUCTURES; WAVE BASIS-SET; AB-INITIO; MOMENTS DEVELOPMENTS; HCP METALS; DEFORMATION; ALLOYS; SYSTEMS; PSEUDOPOTENTIALS;
D O I：
10.1103/PhysRevLett.115.065501
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Density-functional-theory calculations of twin-boundary energies in hexagonal close packed metals reveal anomalously low values for elemental Tc and Re, which can be lowered further by alloying with solutes that reduce the electron per atom ratio. The anomalous behavior is linked to atomic geometries in the interface similar to those observed in bulk tetrahedrally close packed phases. The results establish a link between twin-boundary energetics and the theory of bulk structural stability in transition metals that may prove useful in controlling mechanical behavior in alloy design.
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页数：5
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