Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

被引：147

作者：

Ali, M. A. ^{[1
]}

Hadi, M. A. ^{[2
]}

Hossain, M. M. ^{[1
]}

Naqib, S. H. ^{[2
]}

Islam, A. K. M. A. ^{[2
,3
]}

机构：

[1] Chittagong Univ Engn & Technol, Dept Phys, Chittagong 4349, Bangladesh

[2] Univ Rajshahi, Dept Phys, Rajshahi 6205, Bangladesh

[3] Int Islamic Univ Chittagong, 154-A Coll Rd, Chittagong 4203, Bangladesh

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2017年 / 254卷 / 07期

关键词：

elastic constants; electronic structure; first-principle calculations; MoAlB; ternary borides; OPTICAL-PROPERTIES; CRYSTAL-GROWTH; 1ST-PRINCIPLES; PROJECTION; PRESSURE;

D O I：

10.1002/pssb.201700010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using first-principles calculations, the structural, elastic, and electronic properties of MoAlB have been investigated. The optimized lattice constants exhibit fair agreement with the experimental results. The computed elastic constants satisfy the mechanical stability conditions for MoAlB. The Mo-based boride MoAlB is elastically anisotropic and classified as brittle material. This boride is expected to be thermally conductive due to its high Debye temperature of 693K. The metallic conductivity of this compound is predicted by means of electronic structure calculations. The chemical bonding in MoAlB is basically covalent that is assured with the results of DOS, Mulliken population, and charge density distribution. The hardness value of 11.6GPa for MoAlB suggests that it is relatively soft compared to many others borides. The Fermi surface is formed due to low dispersive Mo 4d-like bands, which makes the compound a conductive one.

引用

页数：10

共 56 条

[1] Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n=1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases [J].

Ade, Martin ;

Hillebrecht, Harald .

INORGANIC CHEMISTRY, 2015, 54 (13) :6122-6135

[2] ELASTIC CONSTANTS OF CENTRAL FORCE MODEL FOR CUBIC STRUCTURES - POLYCRYSTALLINE AGGREGATES AND INSTABILITIES [J].

ANDERSON, OL ;

DEMAREST, HH .

JOURNAL OF GEOPHYSICAL RESEARCH, 1971, 76 (05) :1349-&

[3] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].

ANDERSON, OL .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (07) :909-&

[4]

[Anonymous], 1970, Crystal Acoustics: Introduction to the Study of Elastic Waves and Vibrations in Crystal

[5] Elastic and electronic properties of hexagonal rhenium sub-nitrides Re3N and Re2N in comparison with hcp-Re and wurtzite-like rhenium mononitride ReN [J].

Bannikov, Vyacheslav V. ;

Shein, Igor R. ;

Ivanovskii, Alexander L. .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2011, 248 (06) :1369-1374

[6] Perspective: Fifty years of density-functional theory in chemical physics [J].

Becke, Axel D. .

JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18)

[7] Perspective on density functional theory [J].

Burke, Kieron .

JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (15)

[8]

Campbell I.E., 1967, High Temp. Mater. Technol, V1st, P360

[9] Nonscalability and nontransferability in the electronic properties of the Y-Al-O system [J].

Ching, WY ;

Xu, YN .

PHYSICAL REVIEW B, 1999, 59 (20) :12815-12821

[10]

Chun-Xiao G., 2011, PHYS STAT SOL C, V8, P1703, DOI DOI 10.1002/PSSC.201000754

← 1 2 3 4 5 6 →