2002 Volume 11 Issue 4
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Li Mi(李泌), Li Yi-Shan(李一山). 2002: A general Mobius inversion transform formula for hcp lattices and its application, Chinese Physics B, 11(4): 332-338.
Citation: Li Mi(李泌), Li Yi-Shan(李一山). 2002: A general Mobius inversion transform formula for hcp lattices and its application, Chinese Physics B, 11(4): 332-338.

A general Mobius inversion transform formula for hcp lattices and its application

  • Available Online: 30/04/2002
  • Fund Project: the National Natural Science Foundation of China (Grant 59771044)
  • In this paper, we present a general Mobius inversion transform formula for hcp lattices. This formula can be applied to hcp lattices with a non-ideal c/a value and to obtain the pair potential between atoms in these lattices from the cohesive energy. Also, the three-body interaction among atoms in the lattices can be taken into account in the method. This method gives a useful means to obtain interatomic interactions in the interatomic force model. The method has been applied to zinc, and the pair potential obtained is used to calculate the phonon dispersion relations for some high-symmetry directions. It is found that, by properly considering a three-body interaction, one can acquire satisfactory results.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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A general Mobius inversion transform formula for hcp lattices and its application

Abstract: In this paper, we present a general Mobius inversion transform formula for hcp lattices. This formula can be applied to hcp lattices with a non-ideal c/a value and to obtain the pair potential between atoms in these lattices from the cohesive energy. Also, the three-body interaction among atoms in the lattices can be taken into account in the method. This method gives a useful means to obtain interatomic interactions in the interatomic force model. The method has been applied to zinc, and the pair potential obtained is used to calculate the phonon dispersion relations for some high-symmetry directions. It is found that, by properly considering a three-body interaction, one can acquire satisfactory results.

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