Calculation of bulk modulus of titanium alloys by first principles electronic structure theory

  • Yan Song
  • Rui Yang
  • Dong Li
  • Zhuangqi Hu
  • Zhengxiao Guo


A theoretical study of the electronic structure and binding energy of some hypothetical Ti-X alloys was carried out using a first-principles discrete variational cluster method. The formation energy of an alloying atom in solution of titanium was estimated based on such calculations, and the case of multi-constituent practical Ti alloys was considered in the dilute limit by a linear superimposition approach. The influences of alloying additions on the bulk modulus of the alloys were evaluated from the variation of the formation energy. The calculated moduli of the Ti alloys were found to vary linearly with the experimental values. This indicates that the present approach is appropriate for the simulation of modulus of titanium alloys.

Electronic structure First principles Modulus Titanium alloy 


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Copyright information

© Kluwer Academic Publishers 1999

Authors and Affiliations

  • Yan Song
    • 1
  • Rui Yang
    • 1
  • Dong Li
    • 1
  • Zhuangqi Hu
    • 2
  • Zhengxiao Guo
    • 3
  1. 1.Titanium Alloy Laboratory, Institute of Metal ResearchChinese Academy of SciencesShenyangChina
  2. 2.State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal ResearchChinese Academy of SciencesShenyangChina
  3. 3.Department of Materials/IRC in Biomaterials, Queen Mary & Westfield CollegeUniversity of LondonLondonU.K

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