Structural evolution, mechanical properties, and electronic structure of Al–Mg–Si compounds from first principles

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• 作者：Bo Zhang ; Lailei Wu ; Biao Wan ; Jingwu Zhang ; Zhihong Li…
• 刊名：Journal of Materials Science
• 出版年：2015
• 出版时间：October 2015
• 年：2015
• 卷：50
• 期：19
• 页码：6498-6509
• 全文大小：2,777 KB
• 参考文献：1.Edwards GA, Stiller K, Dunlop GL, Couper MJ (1998) The precipitation sequence in Al-Mg-Si alloys. Acta Mater 46:3893View Article
  2.Vissers R, van Huis MA, Jansen J, Zandbergen HW, Marioara CD, Andersen SJ (2007) The crystal structure of the β-phase in Al–Mg–Si alloys. Acta Mater 55:3815View Article
  3.Marioara CD, Andersen SJ, Jansen J, Zandbergen HW (2003) The influence of temperature and storage time at RT on nucleation of the β-phase in a 6082 Al-Mg-Si alloy. Acta Mater 51:789View Article
  4.Zandbergen HW, Andersen SJ, Jansen J (1997) Structure determination of Mg5Si6 particles in Al by dynamic electron diffraction studies. Science 277:1221View Article
  5.van Huis MA, Chen JH, Zandbergen HW, Sluiter MHF (2006) Phase stability and structural relations of nanometer-sized, matrix-embedded precipitate phases in Al–Mg–Si alloys in the late stages of evolution. Acta Mater 54:2945View Article
  6.Ravi C, Wolverton C (2004) First-principles study of crystal structure and stability of Al-Mg-Si-(Cu) precipitates. Acta Mater 52:4213View Article
  7.Matsuda K, Sakaguchi Y, Miyata Y, Uetani Y, Sato T, Kamio A, Ikeno S (2000) Precipitation sequence of various kinds of metastable phases in Al-1.0mass% Mg2Si-0.4mass% Si alloy. J Mater Sci 35:179View Article
  8.Ji SD, Imai M, Zhu HK, Yamanaka SJ (2013) Structural characterization of magnesium-based compounds Mg9Si5 and Mg4Si3Al (superconductor) synthesized under high pressure and high temperature conditions. Inorg Chem 52:3953View Article
  9.Ringer SP, Swenser SP, Muddle BC, Polmear IJ, Sakurai T (1996) APFIM/TEM observations of a high strength-creep resistant Al-Cu-Mg-Si-Ge alloy. Mater Sci Forum 217-22:689View Article
  10.Hasting HS, Fr?seth AG, Andersen SJ, Vissers R, Walmsley JC, Marioara CD, Danoix F, Lefebvre W, Holmestad R (2009) Composition of β-precipitates in Al-Mg-Si alloys by atom probe tomography and first principles calculations. J Appl Phys 106:123527View Article
  11.Matsuda K, Gamada H, Fujii K, Uetani Y, Sato T, Kamio A, Ikeno S (1998) High-resolution electron microscopy on the Structure of Guinier-Preston Zones in an Al-1.6 Mass Pct Mg2Si alloy. Metall Mater Trans A 29A:1161View Article
  12.Coene W, Janssen G, Beeck MOD, van Dyck D (1992) Phase retrieval through focus variation for ultra-resolution in field-emission transmission electron microscopy. Phys Rev Lett 69:3743View Article
  13.Pan RK, Ma L, Bian N, Wang MH, Li PB, Tang BY, Peng LM, Ding WJ (2013) First-principles study on the elastic properties of B-and Q phase in Al-Mg-Si (-Cu) alloys. Phys Scr 87:015601View Article
  14.Ehlers FJH, Dumoulin S (2014) Interface configuration stability and interfacial energy for the β-phase in Al-Mg-Si as examined with a first principles based hierarchical multi-scale scheme. J Alloys Comp 591:329View Article
  15.Fr?seth AG, H?ier R (2003) Bonding in MgSi and Al-Mg-Si compounds relevant to Al-Mg-Si alloys. Phys Rev B 67:224106View Article
  16.van Huis MA, Chen JH, Sluiter MHF, Zandbergen HW (2007) Phase stability and structural features of matrix-embedded hardening precipitates in Al-Mg-Si alloys in the early stages of evolution. Acta Mater 55:2183View Article
  17.Zhao D, Zhou LC, Kong Y, Wang AJ, Wang J, Peng YB, Du Y, Ouyang YF, Zhang WQ (2011) Structure and thermodynamics of the key precipitated phases in the Al-Mg-Si alloys from first-principles calculations. J Mater Sci 46:7839. doi:10.-007/?s10853-011-5765-4 View Article
  18.Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the CASTEP code. J Phys Condens Matter 14:2717View Article
  19.Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671View Article
  20.Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865View Article
  21.Hill R (1952) The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 65:349View Article
  22.Ranganathan SI, Ostoja-Starzewski M (2008) Universal elastic anisotropy index. Phys Rev Lett 101:055504View Article
  23.Born M, Huang K (1954) Dynamical theory of crystal lattices. Oxford University Press, London
  24.Wu ZJ, Zhao EJ, Xiang HP, Hao XF, Liu XJ, Meng J (2007) Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys Rev B 76:054115View Article
  25.Zhang H, Wang Y, Shang SL, Ravi C, Wolverton C, Chen LQ et al (2010) Solvus boundaries of (meta)stable phases in the Al-Mg-Si system: first-principles phonon calculations and thermodynamic modeling. CALPHAD 34:20View Article
  26.Kubaschewski O, Villa H (1949) Heat of formation of binary alkaline earth compounds. Z Electrochem 53:32
  27.Gerstein BC, Jelinek FJ, Habenschuss M, Shickell WD, Mullaly J
• 作者单位：Bo Zhang (1)
  Lailei Wu (2)
  Biao Wan (2)
  Jingwu Zhang (2)
  Zhihong Li (1)
  Huiyang Gou (2)
  
  1. Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin, 300072, China
  2. Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao, 066004, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Materials Science
  Characterization and Evaluation Materials
  Polymer Sciences
  Continuum Mechanics and Mechanics of Materials
  Crystallography
  Mechanics
  
• 出版者：Springer Netherlands
• ISSN：1573-4803

文摘

Nano-sized precipitates in Al–Mg–Si alloys can effectively increase the mechanical property of these alloys. However, nanoscale dimensions and orientation variations greatly impede the understanding of crystal structures and phase relations of precipitates. In this paper, the structural stability, mechanical, and electronic properties of twelve Al–Mg–Si compounds in Al–Mg–Si alloys are examined systematically using first-principles calculations. The calculated results of Mg2Si and MgAlSi agree well with the previous experimental and theoretical results. The Mg4Si7 with \( P\bar{1} \) symmetry, MgAl2Si2 with C2/m symmetry, and Mg4AlSi3 with Pccn symmetry are identified as the more energetically and mechanically favorable phases suggested by our calculations. According to the predictions, MgSi2 and MgAlSi exhibit higher bulk moduli, 73.1 and 67.7?GPa, due to the tightly bounding Si–Si/Si–Al covalent networks.