Phase stability and elasticity of C15 transition-metal intermetallic compounds

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First-principle quantum mechanical calculations based on the local-density-functional theory have been performed to study the electronic, physical and metallurgical properties of C15 intermetallics MV{sub 2} (M = Zr, Hf, or Ta). The elastic constants of C15 HfV{sub 2} + Nb were measured by the resonant ultrasound spectroscopy technique. The phase stability of C15 HfV{sub 2} + Nb was studied by specific heat measurements and by transmission electron microscopy in a low temperature specimen holder. The total energies and their lattice volume dependence were used to obtain the equilibrium lattice constants and bulk modulus. The band structures at the X-point near ... continued below

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12 p.

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Chu, F.; Mitchell, T.E.; Chen, S.P.; Sob, M.; Siegl, R. & Pope, D.P. March 1, 1995.

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First-principle quantum mechanical calculations based on the local-density-functional theory have been performed to study the electronic, physical and metallurgical properties of C15 intermetallics MV{sub 2} (M = Zr, Hf, or Ta). The elastic constants of C15 HfV{sub 2} + Nb were measured by the resonant ultrasound spectroscopy technique. The phase stability of C15 HfV{sub 2} + Nb was studied by specific heat measurements and by transmission electron microscopy in a low temperature specimen holder. The total energies and their lattice volume dependence were used to obtain the equilibrium lattice constants and bulk modulus. The band structures at the X-point near the Fermi level were employed to understand the anomalous temperature dependence of shear modulus of the C15 intermetallics. It was found that the double degeneracy with a linear dispersion relation of electronic levels at the X-point near the Fermi surface is mainly responsible for the C15 anomalous elasticity. The density of states at the Fermi level, N(E{sub F}), and the Fermi surface geometry were obtained to understand the low temperature phase instability of C15 HfV{sub 2} and ZrV{sub 2} and the stability of C15 TaV{sub 2}. It was proposed that the large N(E{sub F}) and Fermi surface nesting are the physical reasons for the structural instability of the C15 HfV{sub 2} and ZrV{sub 2} at low temperatures. The relation between anomalous elasticity and structural instability of C15 HfV{sub 2} and ZrV{sub 2} is also discussed.

Physical Description

12 p.

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OSTI as DE95007876

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  • Annual meeting and exhibition of the Minerals, Metals and Materials Society (TMS), Las Vegas, NV (United States), 12-16 Feb 1995

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  • Other: DE95007876
  • Report No.: LA-UR--95-473
  • Report No.: CONF-950201--6
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 31656
  • Archival Resource Key: ark:/67531/metadc678349

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  • March 1, 1995

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

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  • Aug. 8, 2016, 8:54 p.m.

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Chu, F.; Mitchell, T.E.; Chen, S.P.; Sob, M.; Siegl, R. & Pope, D.P. Phase stability and elasticity of C15 transition-metal intermetallic compounds, article, March 1, 1995; New Mexico. (digital.library.unt.edu/ark:/67531/metadc678349/: accessed October 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.