Elastic constants and thermophysical properties of Al-Mg-Si alloys from first-principles calculations

被引：2

作者：

Liu, Fenglian ^{[1
]}

Guo, Fei ^{[1
]}

Chen, Hongmei ^{[1
]}

Ouyang, Yifang ^{[1
]}

Tao, Xiaoma ^{[1
]}

Feng, Yuanping ^{[3
]}

Du, Yong ^{[2
]}

机构：

[1] Guangxi Univ, Dept Phys, Minist Educ, Key Lab New Proc Technol Nonferrous Met & Mat, Nanning 530004, Peoples R China

[2] Cent South Univ, State Key Lab Powder Met, Changsha, Hunan, Peoples R China

[3] Natl Univ Singapore, Dept Phys, Singapore 117548, Singapore

来源：

INTERNATIONAL JOURNAL OF MATERIALS RESEARCH | 2010年 / 101卷 / 11期

关键词：

First-principles; Al-Mg-Si; Elastic constants; Heat capacity; Linear coefficients of thermal expansion; CRYSTAL-STRUCTURE; ELECTRON-MICROSCOPY; STABILITY; DYNAMICS; PHASES; ZONES; MG2SI;

D O I：

10.3139/146.110422

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

The lattice constants and elastic constants for Al-Mg-Si alloys have been calculated by using first-principles total energy calculations within the generalized gradient approximation The calculated results are in good agreement with available experimental and theoretical results The polycrystalline shear modulus, Young's modulus and Poisson's ratio are also estimated from the calculated single crystalline elastic constants The Young's modulus and shear modulus increase following the precipitation sequence in Al-Mg-Si The Debye sound velocity, Debye temperature, Gruneisen constant, heat capacity and linear coefficients of thermal expansion are predicted for the considered Al-Mg-Si alloys based on the Debye Gruneisen model The calculated values of Mg2Si agree well with the previous experimental and theoretical results

引用

页码：1392 / 1397

页数：6

共 40 条

[1] The crystal structure of the β" phase in Al-Mg-Si alloys [J].

Andersen, SJ ;

Zandbergen, HW ;

Jansen, J ;

Traeholt, C ;

Tundal, U ;

Reiso, O .

ACTA MATERIALIA, 1998, 46 (09) :3283-3298

[2] Experimental analysis and thermodynamic calculation of the structural regularities in the fusion diagram of the system of alloys Al-Mg-Si [J].

Barabash, OM ;

Sulgenko, OV ;

Legkaya, TN ;

Korzhova, NP .

JOURNAL OF PHASE EQUILIBRIA, 2001, 22 (01) :5-11

[3]

BARLOCK JG, 1975, Z METALLKD, V66, P605

[4] First-principles elastic constants and electronic structure of α-Pt2Si and PtSi -: art. no. 134112 [J].

Beckstein, O ;

Klepeis, JE ;

Hart, GLW ;

Pankratov, O .

PHYSICAL REVIEW B, 2001, 63 (13)

[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] Transmission electron microscopy study of the β′ phase (Al-Mg-Si alloys) and QC phase (Al-Cu-Mg-Si alloys):: Ordering mechanism and crystallographic structure [J].

Cayron, C ;

Buffat, PA .

ACTA MATERIALIA, 2000, 48 (10) :2639-2653

[7] Atomic pillar-based nanoprecipitates strengthen AlMgSi alloys [J].

Chen, JH ;

Costan, E ;

van Huis, MA ;

Xu, Q ;

Zandbergen, HW .

SCIENCE, 2006, 312 (5772) :416-419

[8] Thermodynamic calculated and TEM observed microstructure of Al-Li-Mg-Si alloys [J].

Chen, R ;

Huang, Z ;

Chen, CQ ;

Shen, JY ;

Zhang, YG .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2000, 280 (01) :146-150

[9] Quantum-mechanical study of thermodynamic and bonding properties of MgF2 [J].

Francisco, E ;

Recio, JM ;

Blanco, MA ;

Pendás, AM ;

Costales, A .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (09) :1595-1601

[10] Atomistic simulation of SrF2 polymorphs -: art. no. 094107 [J].

Francisco, E ;

Blanco, MA ;

Sanjurjo, G .

PHYSICAL REVIEW B, 2001, 63 (09)

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