Calculated structural and elastic properties of M2InC (M = Sc, Ti, V, Zr, Nb, Hf, Ta)

被引：43

作者：

Bouhemadou, A. ^{[1
]}

机构：

[1] Univ Setif, Dept Phys, Fac Sci, Setif 19000, Algeria

来源：

MODERN PHYSICS LETTERS B | 2008年 / 22卷 / 22期

关键词：

MAX phases; ab initio; structural properties; elastic properties; pressure effect;

D O I：

10.1142/S0217984908016807

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Using ab initio calculations, we have studied the structural and elastic properties of M(2)Inc, with M = Sc, Ti, V, Zr, Nb, Hf and Ta. Geometrical optimization of the unit cell is in agreement with the available experimental data. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M2InC aggregates. We estimated the Debye temperature of M2InC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Sc2InC, Ti2InC, V2InC, Zr2InC, Hf2InC and Ta2InC compounds, and it still awaits experimental confirmation.

引用

页码：2063 / 2076

页数：14

共 56 条

[11] Synthesis and characterization of a remarkable ceramic: Ti3SiC2
Barsoum, MW
ElRaghy, T
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1996, 79 (07) : 1953 - 1956
[12] FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K
BIRCH, F
[J]. JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3): : 1257 - 1268
[13] Prediction study of structural and elastic properties under the pressure effect of M2GaC (M=Ti,V,Nb,Ta)
Bouhemadou, A.
Khenata, R.
[J]. JOURNAL OF APPLIED PHYSICS, 2007, 102 (04)
[14] Structural and elastic properties of Zr2AlX and Ti2AlX (X = C and N) under pressure effect
Bouhemadou, A.
Khenata, R.
Chegaar, M.
[J]. EUROPEAN PHYSICAL JOURNAL B, 2007, 56 (03) : 209 - 215
[15] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
CEPERLEY, DM
ALDER, BJ
[J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
[16] Full-potential electronic structure of Hf2AlC and Hf2AlN
Daoudi, B.
Yakoubi, A.
Beldi, L.
Bouhafs, B.
[J]. ACTA MATERIALIA, 2007, 55 (12) : 4161 - 4165
[17] On the low temperature heat capacities of Ti2AlN and Ti2Al(N0.5Co0.5)
Drulis, Monika K.
Drulis, H.
Hackemer, A. E.
Ganguly, A.
El-Raghy, T.
Barsoum, M. W.
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 433 (1-2) : 59 - 62
[18] Low temperature dependencies of the elastic properties of Ti4AlN3, Ti3Al1.1C1.8, and Ti3SiC2
Finkel, P
Barsoum, MW
El-Raghy, T
[J]. JOURNAL OF APPLIED PHYSICS, 2000, 87 (04) : 1701 - 1703
[19] Electrical transport, thermal transport, and elastic properties of M2AlC (M=Ti, Cr, Nb, and V) -: art. no. 115120
Hettinger, JD
Lofland, SE
Finkel, P
Meehan, T
Palma, J
Harrell, K
Gupta, S
Ganguly, A
El-Raghy, T
Barsoum, MW
[J]. PHYSICAL REVIEW B, 2005, 72 (11)
[20] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE
HILL, R
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389): : 349 - 355

← 1 2 3 4 5 6 →