A first-principles study of the structural, mechanical and electronic properties of precipitates of Al2Cu in Al–Cu alloys
作者： Y. F. Ouyang , H. M. Chen , X. M. Tao , F. Gao , Q. Peng
DOI: 10.1039/C7CP06757G
关键词:
摘要: The properties of precipitates are important in understanding the strengthening mechanism via precipitation during heat treatment and aging process Al–Cu based alloys, where formation is sensitive to temperature pressure. Here we report a first-principles investigation effect pressure on structural stability, elastic constants free energy for Al2Cu, as well their mechanical properties. Based enthalpy Guinier–Preston (GP(I)) zones, size GP(I) zone predicted be about 1.4 nm diameter, which good agreement with experimental observations. enthalpies all negative, suggesting that they thermodynamically stable. present calculations reveal entropy plays an role stabilizing θ-Al2Cu compared θC′-Al2Cu. energies θ′′-Al3Cu, θC′-Al2Cu, θD′-Al5Cu3 θt′-Al11Cu7 increase temperature, while those θ′-Al2Cu, θO′-Al2Cu decrease. same trend observed calculated considered phases indicate mechanically stable anisotropic, except has highest Vicker's hardness. electronic structures also gain insight into bonding characteristics. results can help by different processes.
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Takehiko Eto, A. Sato, T. Mori, Stress-oriented precipitation of G.P. Zones and θ′ in an AlCu alloy Acta Metallurgica. ,vol. 26, pp. 499- 508 ,(1978) , 10.1016/0001-6160(78)90175-X
J. Zhang, Y.N. Huang, C. Mao, P. Peng, Structural, elastic and electronic properties of θ (Al2Cu) and S (Al2CuMg) strengthening precipitates in Al–Cu–Mg series alloys: First-principles calculations Solid State Communications. ,vol. 152, pp. 2100- 2104 ,(2012) , 10.1016/J.SSC.2012.09.003
C. Wolverton, Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys Acta Materialia. ,vol. 49, pp. 3129- 3142 ,(2001) , 10.1016/S1359-6454(01)00229-4
Y. Wang, Y.H. Lu, X.D. Wang, Q.P. Cao, D.X. Zhang, J.Z. Jiang, Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations Journal of Alloys and Compounds. ,vol. 613, pp. 55- 61 ,(2014) , 10.1016/J.JALLCOM.2014.06.005
A.W. Zhu, E.A. Starke, Stress aging of Al-xCu alloys : Experiments Acta Materialia. ,vol. 49, pp. 2285- 2295 ,(2001) , 10.1016/S1359-6454(01)00119-7
M.A. Blanco, E. Francisco, V. Luaña, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model☆ Computer Physics Communications. ,vol. 158, pp. 57- 72 ,(2004) , 10.1016/J.COMPHY.2003.12.001
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Jiong Wang, Shun-Li Shang, Yi Wang, Zhi-Gang Mei, Yong-Feng Liang, Yong Du, Zi-Kui Liu, First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties Calphad-computer Coupling of Phase Diagrams and Thermochemistry. ,vol. 35, pp. 562- 573 ,(2011) , 10.1016/J.CALPHAD.2011.09.009
R Hill, The Elastic Behaviour of a Crystalline Aggregate Proceedings of the Physical Society. Section A. ,vol. 65, pp. 349- 354 ,(1952) , 10.1088/0370-1298/65/5/307
Shivakumar I. Ranganathan, Martin Ostoja-Starzewski, Universal Elastic Anisotropy Index Physical Review Letters. ,vol. 101, pp. 055504- ,(2008) , 10.1103/PHYSREVLETT.101.055504