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

被引：3

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 50 条

[1] Prediction of super hardness in transition metal hexa-nitrides from density functional theory computations
Kandel, S. R.
Dumre, B. B.
Gall, D.
Khare, S., V
[J]. MATERIALIA, 2022, 25
[2] First-principles study of mechanical and magnetic properties of transition metal (M) nitrides in the cubic M4N structure
Adhikari, V.
Liu, Z. T. Y.
Szymanski, N. J.
Khatri, I.
Gall, D.
Sarin, P.
Khare, S. V.
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2018, 120 : 197 - 206
[3] First-principles study of fracture toughness enhancement in transition metal nitrides
Mei, Zhi-Gang
Bhattacharya, Sumit
Yacout, Abdellatif M.
[J]. SURFACE & COATINGS TECHNOLOGY, 2019, 357 : 903 - 909
[4] Transition Metal Nitrides: A First Principles Study
Pathak, Ashish
Singh, A. K.
[J]. HIGH TEMPERATURE MATERIALS AND PROCESSES, 2016, 35 (04) : 389 - 398
[5] First-principles Calculations of Transition metal nitrides TiN and NbN
Xue, F. Y.
Wang, H. Y.
Zhao, H.
Li, D. J.
[J]. ADVANCES IN COMPOSITES, PTS 1 AND 2, 2011, 150-151 : 174 - 177
[6] Super hard cubic phases of period VI transition metal nitrides: First principles investigation
Patil, S. K. R.
Mangale, N. S.
Khare, S. V.
Marsillac, S.
[J]. THIN SOLID FILMS, 2008, 517 (02) : 824 - 827
[7] Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations
Kandel, S. R.
Dumre, B. B.
Gall, D.
Khare, S. V.
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2023, 221
[8] A first-principles study on the electronic structure of the first transition metal phthalocyanines
Li, Qun-Xiang
Yang, Jin-Long
Li, Zhen-Yu
Hou, Jian-Guo
Zhu, Qing-Shi
[J]. 1882, Science Press (50):
[9] First-principles study of transition-metal nitrides as diffusion barriers against Al
Mei, Zhi-Gang
Yacout, Abdellatif M.
Kim, Yeon Soo
Hofman, Gerard
Stan, Marius
[J]. JOURNAL OF NUCLEAR MATERIALS, 2016, 471 : 208 - 213
[10] A first-principles study on the electronic structure of the first transition metal phthalocyanines
Li, QX
Yang, JL
Li, ZY
Hou, JG
Zhu, QS
[J]. ACTA PHYSICA SINICA, 2001, 50 (10) : 1877 - 1883

← 1 2 3 4 5 →