Theoretical investigations on the elastic and thermodynamic properties of Ti2AlC0.5N0.5 solid solution

被引：38

作者：

Du, Y. L. ^{[1
,2
]}

Sun, Z. M. ^{[1
]}

Hashimoto, H. ^{[1
]}

Barsoum, M. W. ^{[3
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, Japan

[2] Nanjing Univ Sci & Technol, Dept Mat Sci & Engn, Nanjing 210094, Peoples R China

[3] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA

来源：

PHYSICS LETTERS A | 2009年 / 374卷 / 01期

关键词：

First-principles; MAX phases; Elastic properties; Thermodynamic properties; AB-INITIO; ELECTRONIC-STRUCTURE; 1ST-PRINCIPLES; TI2ALN; CR; TI; CONSTANTS; PRESSURE;

D O I：

10.1016/j.physleta.2009.10.023

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have performed theoretical studies on the elastic and thermodynamic properties of the solid solution: Ti2AlC0.5N0.5. The lattice parameters, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and Debye temperature were calculated and compared with those of the end members, Ti2AlC and Ti2AlN. The temperature dependence of the bulk moduli, thermal expansion coefficient and specific heats of Ti2AlC0.5N0.5 were obtained from the quasi-harmonic Debye model. The calculated elastic and thermodynamic properties were compared with experimental data. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：78 / 82

页数：5

共 35 条

[1] Processing and characterization of Ti2AlC, Ti2AlN, and Ti2AlC0.5N0.5 [J].

Barsoum, MW ;

Ali, M ;

El-Raghy, T .

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2000, 31 (07) :1857-1865

[2] The MN+1AXN phases:: A new class of solids;: Thermodynamically stable nanolaminates [J].

Barsoum, MW .

PROGRESS IN SOLID STATE CHEMISTRY, 2000, 28 (1-4) :201-281

[3] High-resolution transmission electron microscopy of Ti4AlN3, or Ti3Al2N2 revisited [J].

Barsoum, MW ;

Farber, L ;

Levin, I ;

Procopio, A ;

El-Raghy, T ;

Berner, A .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1999, 82 (09) :2545-2547

[4]

BLAHA P, 2007, WIEN2K AUGMENTED PLA

[5] GIBBS:: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model [J].

Blanco, MA ;

Francisco, E ;

Luaña, V .

COMPUTER PHYSICS COMMUNICATIONS, 2004, 158 (01) :57-72

[6] Structural and elastic properties of Zr2AlX and Ti2AlX (X = C and N) under pressure effect [J].

Bouhemadou, A. ;

Khenata, R. ;

Chegaar, M. .

EUROPEAN PHYSICAL JOURNAL B, 2007, 56 (03) :209-215

[7] On the heat capacities of M2AlC (M = Ti, V, Cr) ternary carbides [J].

Drulis, Monika K. ;

Drulis, H. ;

Gupta, S. ;

Barsoum, M. W. ;

El-Raghy, T. .

JOURNAL OF APPLIED PHYSICS, 2006, 99 (09)

[8] On the low temperature heat capacities of Ti2AlN and Ti2Al(N0.5Co0.5) [J].

Drulis, Monika K. ;

Drulis, H. ;

Hackemer, A. E. ;

Ganguly, A. ;

El-Raghy, T. ;

Barsoum, M. W. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 433 (1-2) :59-62

[9] First-Principles Study of Carbon Vacancy in Ta4AlC3 [J].

Du, Y. L. ;

Sun, Z. M. ;

Hashimoto, H. ;

Tian, W. B. .

MATERIALS TRANSACTIONS, 2008, 49 (09) :1934-1936

[10] First-principles study on electronic structure and elastic properties of Ti2SC [J].

Du, Y. L. ;

Sun, Z. M. ;

Hashimoto, H. ;

Tian, W. B. .

PHYSICS LETTERS A, 2008, 372 (31) :5220-5223

← 1 2 3 4 →