Investigation of hardness in transition metal hexa-nitrides in cubic structure: A first-principles study

被引：5

作者：

Kandel, S. R. ^{[1
]}

Dumre, B. B. ^{[1
]}

Gall, D. ^{[2
]}

Khare, S. V. ^{[1
]}

机构：

[1] Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA

[2] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2022年 / 171卷

基金：

美国国家科学基金会;

关键词：

Transition metal nitrides; Density functional theory; Vickers hardness; Electronic properties; Vibrational properties; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; MECHANICAL-PROPERTIES; PHASE-TRANSITION; CRYSTAL; VISUALIZATION; PREDICTION; CARBIDES; GROWTH; AG;

D O I：

10.1016/j.jpcs.2022.111022

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have studied all 29 transition metal nitrides (TMNs) of stoichiometric ratio 1:6 (M:N) in cubic structure (space group: Im3m) using density functional theory-based calculations. Our calculations include computations of structural, mechanical, vibrational, magnetic, energetic, thermal, and electronic properties. Our calculations indicate that only 5 MN6 compounds are both vibrationally and mechanically stable. Out of them, the hardest compound CrN6 has Vickers hardness of 16 GPa. Higher hardness is directly proportional to higher mass density of the MN6, whereas inversely proportional to M-M and M -N bond lengths. The band structure analysis shows that all the mechanically stable compounds except HgN6 are metallic in nature. The study of magnetic properties reveals that only 8 of MN6 have magnetic moment.

引用

页数：9

共 83 条

[41] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[42] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[43] Electronegativity identification of novel superhard materials [J].

Li, Keyan ;

Wang, Xingtao ;

Zhang, Fangfang ;

Xue, Dongfeng .

PHYSICAL REVIEW LETTERS, 2008, 100 (23)

[44] PREDICTION OF NEW LOW COMPRESSIBILITY SOLIDS [J].

LIU, AY ;

COHEN, ML .

SCIENCE, 1989, 245 (4920) :841-842

[45] Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides [J].

Liu, Z. T. Y. ;

Gall, D. ;

Khare, S. V. .

PHYSICAL REVIEW B, 2014, 90 (13)

[46] First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides [J].

Liu, Z. T. Y. ;

Zhou, X. ;

Gall, D. ;

Khare, S. V. .

COMPUTATIONAL MATERIALS SCIENCE, 2014, 84 :365-373

[47] Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation [J].

Liu, Z. T. Y. ;

Zhou, X. ;

Khare, S. V. ;

Gall, D. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (02)

[48] EFFICIENT ROTATION OF LOCAL BASIS FUNCTIONS USING REAL SPHERICAL HARMONICS [J].

Maintz, Stefan ;

Esser, Marc ;

Dronskowski, Richard .

ACTA PHYSICA POLONICA B, 2016, 47 (04) :1165-1175

[49] LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT [J].

Maintz, Stefan ;

Deringer, Volker L. ;

Tchougreeff, Andrei L. ;

Dronskowski, Richard .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (11) :1030-1035

[50] ELASTIC MODULI OF DIAMOND [J].

MCSKIMIN, HJ ;

BOND, WL .

PHYSICAL REVIEW, 1957, 105 (01) :116-121

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