High Pressure Study of HfNi Crystallographic and Electronic Structure |
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| Authors: | I Halevy S Salhov A F Yue J Hu I Yaar |
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| Institution: | (1) Nuclear Research Center - Negev, P.O. Box 9001, Beer-Sheva, Israel;(2) Department of Materials Science California Institute of Technology, Pasadena, CA 91125, USA;(3) Geophysical Laboratory of Carnegie Institution of Washington, Washington, DC 20015, USA |
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| Abstract: | The crystallographic structure and electronic properties of HfNi were studied as a function of pressure by combining X-ray
diffraction results with the full potential linearized augmented plane wave (LAPW) calculations. No phase transition was observed
up to a pressure of 35.3 GPa, with a total volume contraction of V/V
0 = 0.85, a bulk modulus value of B
0 = 52 ± 3 GPa and B
0
′ = 1.29 ± 0.26. The calculated linear increase in the V
zz
value as a function of the pressure induced volume reduction at the hafnium site was attributed mainly to the p–p contribution,
while in the nickel site, a non negligible d–d contribution to V
zz
is also observed, and attributed to the high 3d-partial DOS near the nickel nucleus. Based on the total electronic DOS at
E
Fermi calculated for 0 K (N(E
0
Fermi)), a value of 6.85 and 5.03 (mJ/mol/k2) was calculated for the band contribution (γ
band) to the electronic specific heat coefficient (γ) at a pressure of 0 and 35.3 GPa, respectively. |
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| Keywords: | bulk modulus DOS high pressure LAPW specific heat |
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