Electron correlation effects in the MAX phase Cr2AlC from first-principles

被引：40

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：

JOURNAL OF APPLIED PHYSICS | 2011年 / 109卷 / 06期

关键词：

ELASTIC PROPERTIES; CR; CONSTANTS; CERAMICS; SOLIDS;

D O I：

10.1063/1.3562145

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

With the help of first-principles GGA+U calculations, the origin of the deviation between the experimental and theoretical data for Cr2AlC was revealed. The structural, electrical and elastic properties of Cr2AlC were well described by considering the Cr 3d on-site Coulomb energy. The temperature effect on the bulk moduli of Cr2AlC was also studied within the quasiharmonic Debye model. Based on the present work, we propose that the electron correlation effects in Cr-containing MAX phases cannot be ignored. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3562145]

引用

页数：5

共 26 条

[1]

[Anonymous], 1952, P PHYS SOC, DOI DOI 10.1088/0370-1298/65/5/307

[2]

[Anonymous], WIEN2K AUGMENTED PLA

[3] 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

[4] 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

[5] ELASTIC-CONSTANTS OF HEXAGONAL TRANSITION-METALS - THEORY [J].

FAST, L ;

WILLS, JM ;

JOHANSSON, B ;

ERIKSSON, O .

PHYSICAL REVIEW B, 1995, 51 (24) :17431-17438

[6] Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations [J].

Gao, G. Y. ;

Yaoa, K. L. ;

Liu, Z. L. ;

Zhang, J. ;

Li, X. L. ;

Zhang, J. Q. ;

Liu, N. .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2007, 313 (01) :210-213

[7] Electrical transport, thermal transport, and elastic properties of M2AlC (M=Ti, Cr, Nb, and V) -: art. no. 115120 [J].

Hettinger, JD ;

Lofland, SE ;

Finkel, P ;

Meehan, T ;

Palma, J ;

Harrell, K ;

Gupta, S ;

Ganguly, A ;

El-Raghy, T ;

Barsoum, MW .

PHYSICAL REVIEW B, 2005, 72 (11)

[8] Hexagonal and tetragonal states of magnesium by first principles [J].

Jona, F ;

Marcus, PM .

PHYSICAL REVIEW B, 2002, 66 (09) :1-8

[9] CrO2:: A self-doped double exchange ferromagnet [J].

Korotin, MA ;

Anisimov, VI ;

Khomskii, DI ;

Sawatzky, GA .

PHYSICAL REVIEW LETTERS, 1998, 80 (19) :4305-4308

[10] High-temperature oxidation and hot corrosion of Cr2AlC [J].

Lin, Z. J. ;

Li, M. S. ;

Wang, J. Y. ;

Zhou, Y. C. .

ACTA MATERIALIA, 2007, 55 (18) :6182-6191

← 1 2 3 →