A first-principles study on electronic structure and elastic properties of Al4Sr, Mg2Sr and Mg23Sr6 phases

被引：17

作者：

Zhou Dian-wu ^{[1
]}

Liu Jin-shui ^{[1
]}

Peng Ping ^{[1
]}

机构：

[1] Hunan Univ, State Key Lab Adv Design & Mfg Vehicle Body, Changsha 410082, Hunan, Peoples R China

来源：

TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA | 2011年 / 21卷 / 12期

基金：

中国国家自然科学基金;

关键词：

magnesium alloy; first-principles calculation; electronic structure; elastic property; MG-SR; AL-SR; ENERGY; CONSTANTS; STABILITY; EXCHANGE; CA; THERMODYNAMICS; PRINCIPLES; MAGNESIUM;

D O I：

10.1016/S1003-6326(11)61110-2

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity.

引用

页码：2677 / 2683

页数：7

共 33 条

[1] Thermodynamic modelling of the Mg-Ca, Mg-Sr, Ca-Sr and Mg-Ca-Sr systems using the modified quasichemical model [J].

Aljarrah, M. ;

Medraj, M. .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2008, 32 (02) :240-251

[2] Microstructural characterization of Mg-Al-Sr alloys [J].

Aljarrah, M. ;

Parvez, M. A. ;

Li, Jian ;

Essadiqi, E. ;

Medraj, M. .

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2007, 8 (04) :237-248

[3] Theoretical investigations of the elastic constants in Laves phases [J].

Anton, H ;

Schmidt, PC .

INTERMETALLICS, 1997, 5 (06) :449-465

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

FAST, L ;

WILLS, JM ;

JOHANSSON, B ;

ERIKSSON, O .

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

[5] FINITE BASIS SET CORRECTIONS TO TOTAL ENERGY PSEUDOPOTENTIAL CALCULATIONS [J].

FRANCIS, GP ;

PAYNE, MC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (19) :4395-4404

[6] Phase stability, bonding mechanism, and elastic constants of Mo5Si3 by first-principles calculation [J].

Fu, CL ;

Wang, XD ;

Ye, YY ;

Ho, KM .

INTERMETALLICS, 1999, 7 (02) :179-184

[7] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

[8]

Hollrigl-Rosta F., 1980, LIGHT MET AGE, V38, P26

[9]

HOLLRIGL-ROSTA F, 1980, LIGHT MET AGE, V38, P22

[10] Phase stability and elastic moduli of Cr2Nb by first-principles calculations [J].

Hong, S ;

Fu, CL .

INTERMETALLICS, 1999, 7 (01) :5-9

← 1 2 3 4 →