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| Type |
Symposium |
| Area |
Recent Trends in Computational Chemistry: Bigdata and Artificial Intelligence |
| Room No. |
Room 402 |
| Time |
FRI 15:40-: |
| Code |
PHYS3-4 |
| Subject |
Descriptor based crystal structure prediction of binary transition metal alloy: d-orbital occupancy rule |
| Authors |
Ji Hoon Shim
Department of Chemistry, Pohang University of Science and Technology, Korea |
| Abstract |
Prediction of structural phase in the composition of various transition metals is highly required, because the material properties are deeply related to the crystal structures [1]. In the early pioneering work of Skriver, the d-orbital occupancy, , has been suggested as a simple descriptor to predict the structural phase of transition metal composition in nonmagnetic ground state [2]. In this work, we use and (spin moment) as an descriptor to predict structural phase of transition metal including magnetic material. As a result, not just pure 3d, 4d, and 5d transition metals, but structural phases of 120 kinds of binary transition metals with various compositions are successfully predicted, and the structural phases are predicted by , effective number of d electron which involved in bonding. We confirm that can be used to predict the crystal structure of transition metal alloys under pressure and electron doping. Especially, predicted volume and pressure from are quantitatively agree with experimental value of pure transition metals [1] and FeCo alloy [3]. In addition, we suggest a simple descriptor to predict the structural phase of transition metal alloys as well as their magnetic properties.
[1] V. Lota, J. H. P. Klepeis, and C. S. Yoo Appl. Phys. Lett. 90, 042505 (2007).
[2] H. L. Skriver, Phys. Rev. B 31, 1909 (1985).
[3] R. Torchio, et al., Phys. Rev. B 88, 184412 (2013).
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| E-mail |
jhshim@postech.ac.kr |
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121st General Meeting of the KCS