New ordered MAX phase Mo2TiAlC2: Elastic and electronic properties from first-principles

doi:10.1088/1674-1056/25/10/107103

中国物理B ›› 2016, Vol. 25 ›› Issue (10): 107103-107103.doi: 10.1088/1674-1056/25/10/107103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

New ordered MAX phase Mo₂TiAlC₂: Elastic and electronic properties from first-principles

M A Hadi, M S Ali

1 Department of Physics, University of Rajshahi, Rajshahi-6205, Bangladesh;
2 Department of Physics, Pabna University of Science and Technology, Pabna 6600, Bangladesh

收稿日期:2016-05-04 修回日期:2016-06-26 出版日期:2016-10-05 发布日期:2016-10-05
通讯作者: M A Hadi E-mail:hadipab@gmail.com

New ordered MAX phase Mo₂TiAlC₂: Elastic and electronic properties from first-principles

M A Hadi¹, M S Ali²

1 Department of Physics, University of Rajshahi, Rajshahi-6205, Bangladesh;
2 Department of Physics, Pabna University of Science and Technology, Pabna 6600, Bangladesh

Received:2016-05-04 Revised:2016-06-26 Online:2016-10-05 Published:2016-10-05
Contact: M A Hadi E-mail:hadipab@gmail.com

摘要/Abstract

摘要： First-principles computation on the basis of density functional theory (DFT) is executed with the CASTEP code to explore the structural, elastic, and electronic properties along with Debye temperature and theoretical Vickers' hardness of newly discovered ordered MAX phase carbide Mo₂TiAlC₂. The computed structural parameters are very reasonable compared with the experimental results. The mechanical stability is verified by using the computed elastic constants. The brittleness of the compound is indicated by both the Poisson's and Pugh's ratios. The new MAX phase is capable of resisting the pressure and tension and also has the clear directional bonding between atoms. The compound shows significant elastic anisotropy. The Debye temperature estimated from elastic moduli (B, G) is found to be 413.6 K. The electronic structure indicates that the bonding nature of Mo₂TiAlC₂ is a mixture of covalent and metallic with few ionic characters. The electron charge density map shows a strong directional Mo-C-Mo covalent bonding associated with a relatively weak Ti-C bond. The calculated Fermi surface is due to the low-dispersive Mo 4d-like bands, which makes the compound a conductive one. The hardness of the compound is also evaluated and a high value of 9.01 GPa is an indication of its strong covalent bonding.

关键词: new ordered MAX phase, density functional theory calculations, Debye temperature, Vickers hardness

Abstract: First-principles computation on the basis of density functional theory (DFT) is executed with the CASTEP code to explore the structural, elastic, and electronic properties along with Debye temperature and theoretical Vickers' hardness of newly discovered ordered MAX phase carbide Mo₂TiAlC₂. The computed structural parameters are very reasonable compared with the experimental results. The mechanical stability is verified by using the computed elastic constants. The brittleness of the compound is indicated by both the Poisson's and Pugh's ratios. The new MAX phase is capable of resisting the pressure and tension and also has the clear directional bonding between atoms. The compound shows significant elastic anisotropy. The Debye temperature estimated from elastic moduli (B, G) is found to be 413.6 K. The electronic structure indicates that the bonding nature of Mo₂TiAlC₂ is a mixture of covalent and metallic with few ionic characters. The electron charge density map shows a strong directional Mo-C-Mo covalent bonding associated with a relatively weak Ti-C bond. The calculated Fermi surface is due to the low-dispersive Mo 4d-like bands, which makes the compound a conductive one. The hardness of the compound is also evaluated and a high value of 9.01 GPa is an indication of its strong covalent bonding.

Key words: new ordered MAX phase, density functional theory calculations, Debye temperature, Vickers hardness

中图分类号: (Transition metals and alloys)

71.20.Be

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 65.40.-b (Thermal properties of crystalline solids) 62.20.Qp (Friction, tribology, and hardness)

M A Hadi, M S Ali. New ordered MAX phase Mo₂TiAlC₂: Elastic and electronic properties from first-principles[J]. 中国物理B, 2016, 25(10): 107103-107103.

M A Hadi, M S Ali. New ordered MAX phase Mo₂TiAlC₂: Elastic and electronic properties from first-principles[J]. Chin. Phys. B, 2016, 25(10): 107103-107103.

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New ordered MAX phase Mo₂TiAlC₂: Elastic and electronic properties from first-principles

New ordered MAX phase Mo₂TiAlC₂: Elastic and electronic properties from first-principles

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