First-principles Investigation of the Structural, Electronic and Elastic Properties of Al2Ca and Al4Sr Phases in Mg-Al-Ca（Sr） Alloy
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2014年第5期
论文作者：杨晓敏 侯华 ZHAO Yuhong YANG Ling HAN Peide
文章页码：1049 - 1056
摘 要：First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2 Ca and Al4 Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2 Ca has the strongest alloying ability, and Al4 Sr has the highest structural stability. The densities of states（DOS）, Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.
杨晓敏1，侯华1，ZHAO Yuhong1，YANG Ling1，HAN Peide2
1. College of Materials Science and Engineering, North University of China2. College of Materials Science and Engineering, Taiyuan University of Technology
摘 要：First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2 Ca and Al4 Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2 Ca has the strongest alloying ability, and Al4 Sr has the highest structural stability. The densities of states（DOS）, Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.
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