A New Method of ab Initio Calculation of Elastic Constant of Metal Aluminium
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Abstract:
We report in this paper the first principle calculation of elastic constants of metal aluminium using a model of cluster Al13 with face-centered-cubic structure. Total energies of Al13 are first calculated at various lattice spacings using the Ms-Xa method,after that total energies are fitted using morse potential function,the porameters of which are finally used to calculate the elastic constants of aluminium.The results are: C11=8.83×l011 dyn/cm2 and C12=6.73×1011dyn/cm2,which are in good agreement with ather theories and experiment.
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Zhang Yaping, Tang Rongqi, Zhao Yijun. A New Method of ab Initio Calculation of Elastic Constant of Metal Aluminium[J]. Journal of National University of Defense Technology,1992,14(4):82-85.