Phase stability and elasticity of C15 transition-metal intermetallic compounds
- Los Alamos National Lab., NM (United States)
- Pennsylvania Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering
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.
- Research Organization:
- Los Alamos National Lab., NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States); National Aeronautics and Space Administration, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 31656
- Report Number(s):
- LA-UR--95-473; CONF-950201--6; ON: DE95007876; CNN: GRANT N00014-91-J-1165P02
- Country of Publication:
- United States
- Language:
- English
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