AB INITIO CALCULATION OF THE ELASTIC AND OPTICAL PROPERTIES OF AL3SC COMPOUND
来源期刊：Acta Metallurgica Sinica2007年第6期
论文作者：D.H. Xiao M. Song
Key words：intermetallic compound; Al3Sc; elastic property; optical property; ab initio calculation;
Abstract: The ab initio method has been performed to explore the elastic and optical properties of Al3Sccompound, based on a plane wave pseudopotential method. It can be seen that the calculatedequilibrium lattice parameter and elastic constants are in reasonable agreement with the previousexperimental data. The elastic constants satisfy the requirement for mechanical stability in the cubicstructure of the Al3Sc compound. The optical property calculations show that a strong absorptivepeak exists from 0-15eV and a relative small absorptive peak exists around 30eV. The form iscaused by the optical transitions between high s, p, and d bands, and the latter results from theoptical transitions from high s, p, and d bands to the low 2p band.
D.H. Xiao1，M. Song1
(1.State Key Laboratory of Powder Metallurgy, Central South University,Changsha 410083, China)
Abstract:The ab initio method has been performed to explore the elastic and optical properties of Al3Sccompound, based on a plane wave pseudopotential method. It can be seen that the calculatedequilibrium lattice parameter and elastic constants are in reasonable agreement with the previousexperimental data. The elastic constants satisfy the requirement for mechanical stability in the cubicstructure of the Al3Sc compound. The optical property calculations show that a strong absorptivepeak exists from 0-15eV and a relative small absorptive peak exists around 30eV. The form iscaused by the optical transitions between high s, p, and d bands, and the latter results from theoptical transitions from high s, p, and d bands to the low 2p band.
Key words:intermetallic compound; Al3Sc; elastic property; optical property; ab initio calculation;
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