Theoretical investigation of structural and mechanical stability of Mo2N

被引：18

作者：

Abdelkader, H. Si ^{[1
,2
]}

Rabahi, A. ^{[1
]}

Benaissa, M. ^{[1
]}

Benabadji, M. K. ^{[1
]}

机构：

[1] Univ Tlemcen, Unit Res Mat & Renewable Energies, Lab Mat Discovery, LEPM URMER, Tilimsen, Algeria

[2] Univ Ctr Maghnia, Inst Sci & Technol, Tilimsen, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2020年 / 314卷

关键词：

Ab initio calculations; Mo2N; Phase stability; Mechanical properties; Thermodynamic properties; Electronic structure; TOTAL-ENERGY CALCULATIONS; PULSED-LASER DEPOSITION; MOLYBDENUM-NITRIDE; HIGH-PRESSURE; CRYSTAL-STRUCTURE; TEMPERATURE; FILMS; GAMMA-MO2N; PHASE; PSEUDOPOTENTIALS;

D O I：

10.1016/j.ssc.2020.113919

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations were carried out to investigate the structural and mechanical stability for the both phases of Mo2N. The results show that the tetragonal beta-Mo2N phase is more thermodynamically stable depending on their low enthalpy of formation, while the cubic gamma-Mo2N phase is more mechanically stable depending on their mechanical properties. Furthermore, the electronic properties are also described by analyzing the density of states and charge distribution, which are needed to successfully estimate the phase stability.

引用

页数：5

共 56 条

[1] Phase stability and mechanical properties of Mo1-xNx with 0 ≤ x ≤ 1 [J].

Balasubramanian, Karthik ;

Huang, Liping ;

Gall, Daniel .

JOURNAL OF APPLIED PHYSICS, 2017, 122 (19)

[2] Reactive pulsed laser deposition of thin molybdenum- and tungsten-nitride films [J].

Bereznai, M ;

Tóth, Z ;

Caricato, AP ;

Fernández, M ;

Luches, A ;

Majni, G ;

Mengucci, P ;

Nagy, PM ;

Juhász, A ;

Nánai, L .

THIN SOLID FILMS, 2005, 473 (01) :16-23

[3] Crystal structure and high-pressure properties of γ-Mo2N determined by neutron powder diffraction and X-ray diffraction [J].

Bull, Craig L. ;

Kawashima, Tetsuya ;

McMillan, Paul F. ;

Machon, Denis ;

Shebanova, Olga ;

Dalsenberger, Dominik ;

Soignard, Emmanuel ;

Takayama-Muromachi, E. ;

Chapon, Laurent C. .

JOURNAL OF SOLID STATE CHEMISTRY, 2006, 179 (06) :1762-1767

[4] β-Molybdenum nitride: synthesis mechanism and catalytic response in the gas phase hydrogenation of p-chloronitrobenzene [J].

Cardenas-Lizana, Fernando ;

Gomez-Quero, Santiago ;

Perret, Noemie ;

Kiwi-Minsker, Lioubov ;

Keane, Mark A. .

CATALYSIS SCIENCE & TECHNOLOGY, 2011, 1 (05) :794-801

[5] Carbide and nitride overlayers on early transition metal surfaces: Preparation, characterization, and reactivities [J].

Chen, JGG .

CHEMICAL REVIEWS, 1996, 96 (04) :1477-1498

[6]

Ettmayer P., 1994, ENCY INORGANIC CHEM, P2498

[7] Anisotropic elastic and thermal properties of the double perovskite slab-rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure [J].

Feng, Jing ;

Xiao, Bing ;

Zhou, Rong ;

Pan, Wei ;

Clarke, David R. .

ACTA MATERIALIA, 2012, 60 (08) :3380-3392

[8] Synthesis and characterisation of hexagonal molybdenum nitrides [J].

Ganin, Alexey Yu. ;

Kienle, Lorenz ;

Vajenine, Grigori V. .

JOURNAL OF SOLID STATE CHEMISTRY, 2006, 179 (08) :2339-2348

[9] Nitride chemistry of the s-block elements [J].

Gregory, DH .

COORDINATION CHEMISTRY REVIEWS, 2001, 215 :301-345

[10] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

← 1 2 3 4 5 6 →