First-principles study of phase stability in pseudobinary (Ni1-xPtx)3Al alloys -: art. no. 184203

被引：40

作者：

Jiang, C ^{[1
]}

Sordelet, DJ

Gleeson, B

机构：

[1] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA

[2] US DOE, Ames Lab, Mat & Engn Phys Program, Ames, IA 50011 USA

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.72.184203

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We studied the phase stability in pseudobinary (Ni1-xPtx)(3)Al alloys using a combination of first-principles calculations, a cluster expansion technique, and Monte Carlo simulations. Our ground state search yields L1(0) Ni2PtAl and L1(0) NiPt2Al as the two stable ground state structures, and the latter has been observed experimentally. The calculated c/a ratio of L1(0) NiPt2Al is also in good agreement with experiments. By performing Monte Carlo simulations, the order-disorder transition temperatures of L1(0) Ni2PtAl and L1(0) NiPt2Al were predicted to be similar to 915 K and similar to 1275 K, respectively. The mixing enthalpies of random pseudobinary L1(2) (Ni1-xPtx)(3)Al alloys were also predicted using our cluster expansion, and the results agree well with direct first-principles calculations on Special Quasirandom Structures (SQS's) for L1(2) alloys developed in the present study.

引用

页数：7

共 31 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[2] DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].

CONNOLLY, JWD ;

WILLIAMS, AR .

PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172

[3]

FERRO R, 1968, ATTI ACCAD NAZ LIN, V45, P54

[4] Site preference and alloying effect of platinum group metals in γ′-Ni3Al [J].

Geng, CY ;

Wang, CY ;

Yu, T .

ACTA MATERIALIA, 2004, 52 (18) :5427-5433

[5] Effects of platinum on the interdiffusion and oxidation behavior of Ni-Al-based alloys [J].

Gleeson, B ;

Wang, W ;

Hayashi, S ;

Sordelet, D .

HIGH TEMPERATURE CORROSION AND PROTECTION OF MATERIALS 6, PRT 1 AND 2, PROCEEDINGS, 2004, 461-464 :213-222

[6] α-NiPt(Al) and phase equilibria in the Ni-Al-Pt system at 1150°C [J].

Hayashi, S ;

Ford, SI ;

Young, DJ ;

Sordelet, DJ ;

Besser, MF ;

Gleeson, B .

ACTA MATERIALIA, 2005, 53 (11) :3319-3328

[7] First-principles study of binary bcc alloys using special quasirandom structures [J].

Jiang, C ;

Wolverton, C ;

Sofo, J ;

Chen, LQ ;

Liu, ZK .

PHYSICAL REVIEW B, 2004, 69 (21) :214202-1

[8] First-principles study of constitutional point defects in B2NiAl using special quasirandom structures [J].

Jiang, C ;

Chen, LQ ;

Liu, ZK .

ACTA MATERIALIA, 2005, 53 (09) :2643-2652

[9] A combined first-principles and experimental study of the lattice site preference of Pt in B2NiAl [J].

Jiang, C ;

Besser, MF ;

Sordelet, DJ ;

Gleeson, B .

ACTA MATERIALIA, 2005, 53 (07) :2101-2109

[10] PHASE-STABILITY IN (NI, PT)3AL ALLOYS [J].

KAMM, JL ;

MILLIGAN, WW .

SCRIPTA METALLURGICA ET MATERIALIA, 1994, 31 (11) :1461-1464

← 1 2 3 4 →