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Title: Experimental and first-principles studies on the elastic properties of α-hafnium metal under pressure

Compressional and shear wave velocities of the α phase of hafnium have been measured up to 10.4 GPa at room temperature using ultrasonic interferometry in a multi-anvil apparatus. A finite strain equation of state analysis yielded K s0 = 110.4 (5) GPa, G 0 = 54.7(5) GPa,K s0' = 3.7 and G 0' = 0.6 for the elastic bulk and shear moduli and their pressure derivatives at ambient conditions. Complementary to the experimental data, the single crystal elastic constants, elastic anisotropy and the unit cell axial ratio c/a of α-hafnium at high pressures were investigated by Density Functional Theory (DFT) based first principles calculations. A c/a value of 1.605 is predicted for α-Hf at 40 GPa, which is in excellent agreement with previous experimental results. The low-pressure derivative of the shear modulus observed in our experimental data up to 10 GPa was found to originate from the elastic constant C44 which exhibits negligible pressure dependence within the current experimental pressure range. At higher pressures (>10 GPa), C 44 was predicted to soften and the shear wave velocity ν S trended to decrease with pressure, which can be interpreted as a precursor to the α-ω transition similar to that observed inmore » other group IV elements (titanium and zirconium). Here, the acoustic velocities, bulk and shear moduli, and the acoustic Debye temperature (θ D = 240.1 K) determined from the current experiments were all compared well with those predicted by our theoretical DFT calculations.« less
Authors:
ORCiD logo [1] ;  [1] ;  [1] ;  [1]
  1. Stony Brook Univ., Stony Brook, NY (United States)
Publication Date:
Grant/Contract Number:
NA0002907; NA0001815
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 119; Journal Issue: 12; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Stony Brook Univ., Stony Brook, NY (United States); Stony Brook Univ., NY (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; hafnium; high pressure; elasticity; elastic moduli; sound pressure; density functional theory; anisotropy; elasticity, pressure, hafnium
OSTI Identifier:
1245457
Alternate Identifier(s):
OSTI ID: 1244607; OSTI ID: 1466776

Qi, Xintong, Wang, Xuebing, Chen, Ting, and Li, Baosheng. Experimental and first-principles studies on the elastic properties of α-hafnium metal under pressure. United States: N. p., Web. doi:10.1063/1.4945106.
Qi, Xintong, Wang, Xuebing, Chen, Ting, & Li, Baosheng. Experimental and first-principles studies on the elastic properties of α-hafnium metal under pressure. United States. doi:10.1063/1.4945106.
Qi, Xintong, Wang, Xuebing, Chen, Ting, and Li, Baosheng. 2016. "Experimental and first-principles studies on the elastic properties of α-hafnium metal under pressure". United States. doi:10.1063/1.4945106. https://www.osti.gov/servlets/purl/1245457.
@article{osti_1245457,
title = {Experimental and first-principles studies on the elastic properties of α-hafnium metal under pressure},
author = {Qi, Xintong and Wang, Xuebing and Chen, Ting and Li, Baosheng},
abstractNote = {Compressional and shear wave velocities of the α phase of hafnium have been measured up to 10.4 GPa at room temperature using ultrasonic interferometry in a multi-anvil apparatus. A finite strain equation of state analysis yielded Ks0 = 110.4 (5) GPa, G0 = 54.7(5) GPa,Ks0' = 3.7 and G0' = 0.6 for the elastic bulk and shear moduli and their pressure derivatives at ambient conditions. Complementary to the experimental data, the single crystal elastic constants, elastic anisotropy and the unit cell axial ratio c/a of α-hafnium at high pressures were investigated by Density Functional Theory (DFT) based first principles calculations. A c/a value of 1.605 is predicted for α-Hf at 40 GPa, which is in excellent agreement with previous experimental results. The low-pressure derivative of the shear modulus observed in our experimental data up to 10 GPa was found to originate from the elastic constant C44 which exhibits negligible pressure dependence within the current experimental pressure range. At higher pressures (>10 GPa), C44 was predicted to soften and the shear wave velocity νS trended to decrease with pressure, which can be interpreted as a precursor to the α-ω transition similar to that observed in other group IV elements (titanium and zirconium). Here, the acoustic velocities, bulk and shear moduli, and the acoustic Debye temperature (θD = 240.1 K) determined from the current experiments were all compared well with those predicted by our theoretical DFT calculations.},
doi = {10.1063/1.4945106},
journal = {Journal of Applied Physics},
number = 12,
volume = 119,
place = {United States},
year = {2016},
month = {3}
}

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