First-principles study of structural, mechanical, electronic properties and Debye temperature of NbCo2 Laves phases under pressure

被引：3

作者：

Li, Pan ^{[1
]}

Chen, Jinmao ^{[1
]}

Huang, Long ^{[1
]}

Zhang, Jianxin ^{[2
,3
]}

机构：

[1] Syst Engn Inst, Acad Mil Sci, Peoples Liberat Army, Beijing 100071, Peoples R China

[2] Shandong Univ, Sch Mat Sci & Engn, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China

[3] Shandong Univ, Sch Mat Sci & Engn, 17923 Jingshi Rd, Jinan 250061, Shandong, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2024年 / 676卷

关键词：

First-principles calculations; Electronic properties; Mechanical properties; Pressure; NbCo2 laves phase; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; CLOSE-PACKED PHASES; THERMODYNAMIC PROPERTIES; COBALT; MICROSTRUCTURE; PREDICTIONS; GENERATION; HARDNESS; RHENIUM;

D O I：

10.1016/j.physb.2024.415683

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, mechanical, electronic properties and Debye temperature of NbCo2 Laves phases are investigated by density functional theory. The formation enthalpy and elastic constants of NbCo2 Laves phases show that they are thermodynamically and mechanically stable structures. The mechanical properties such as bulk modulus, shear modulus are evaluated by Voigt-Reuss-Hill approximation. The calculated value of B/G and Poisson's ratio nu of NbCo2 Laves phases reveal their ductility and plasticity properties. The anisotropic properties of sound velocities for NbCo2 Laves phases are studied. Debye temperature can be used to characterize the strength of covalent bonds. The density of states agree well with the formation enthalpy and the Debye temperature results.

引用

页数：7

共 45 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS
ANDERSON, OL
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (07) : 909 - &
[2] Theoretical investigations of the elastic constants in Laves phases
Anton, H
Schmidt, PC
[J]. INTERMETALLICS, 1997, 5 (06) : 449 - 465
[3] Study of interdiffusion and growth of topologically closed packed phases in the Co-Nb system
Balam, S. S. K.
Paul, A.
[J]. JOURNAL OF MATERIALS SCIENCE, 2011, 46 (04) : 889 - 895
[4] GCP and TCP phases presented in nickel-base superalloys
Belan, Juraj
[J]. MATERIALS TODAY-PROCEEDINGS, 2016, 3 (04) : 936 - 941
[5] Born M., 1955, Am. J. Phys., V23, P474, DOI 10.1119/1.1934059
[6] PURE MODES FOR ELASTIC WAVES IN CRYSTALS
BRUGGER, K
[J]. JOURNAL OF APPLIED PHYSICS, 1965, 36 (3P1) : 759 - +
[7] First-principles calculations for point defects in solids
Freysoldt, Christoph
Grabowski, Blazej
Hickel, Tilmann
Neugebauer, Joerg
Kresse, Georg
Janotti, Anderson
Van de Walle, Chris G.
[J]. REVIEWS OF MODERN PHYSICS, 2014, 86 (01) : 253 - 305
[8] Preparation, phase stability and structure of the C36 Laves phase Nb1-xCo2+x
Gruener, Daniel
Stein, Frank
Palm, Martin
Konrad, Joachim
Ormeci, Alim
Schnelle, Walter
Grin, Yuri
Kreiner, Guido
[J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2006, 221 (5-7): : 319 - 333
[9] Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map
Hammerschmidt, T.
Bialon, A. F.
Pettifor, D. G.
Drautz, R.
[J]. NEW JOURNAL OF PHYSICS, 2013, 15
[10] First-principles study of structural phase transition, electronic, elastic and thermodynamic properties of C15-type Laves phase TiCr2 under pressure
He, Li-Zhi
Zhu, Jun
Zhang, Lin
[J]. PHYSICA B-CONDENSED MATTER, 2018, 531 : 79 - 84

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