B26-051 AB INITIO CALCULATIONS OF MATERIAL STRENGTH

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概要

• 論文の詳細を見る

• We give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in transition-metal disilicides MoSi_2 and WSi_2 with C11_b structure. Full relaxation of both external and internal structural parameters in performed and influence of each relaxation process on energetics and elastic properties of materials studied is investigated. Differences in behavior of various interatomic bonds including tension-compression asymmetry are analysed and their origin in connection with the changes of the internal structural parameter is traced. The role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.

• 2003-11-30

著者

• Sob M.

  Institute of Physics of Materials, Academy of Sciences of the Czech Republic

• Friak M.

  Institute of Physics of Materials, Academy of Sciences of the Czech Republic

• Vitek V.

  Department of Materials Science and Engineering, University of Pennsylvania

• Sob M.

  Institute Of Physics Of Materials Academy Of Sciences Of The Czech Republic

• Friak M.

  Institute Of Physics Of Materials Academy Of Sciences Of The Czech Republic

• Vitek V.

  Department Of Materials Science And Engineering University Of Pennsylvania

関連論文

• B26-051 AB INITIO CALCULATIONS OF MATERIAL STRENGTH

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