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Kohn anomaly and elastic softening in body-centered cubic molybdenum at high pressure

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [4];  [5];  [5];  [6];  [7]
  1. Jishou University, Hunan (China); Beijing Institute of Technology (China)
  2. Sichuan Univ., Chengdu (China)
  3. Univ. of Illinois, Chicago, IL (United States)
  4. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai (China)
  5. Argonne National Laboratory (ANL), Argonne, IL (United States)
  6. Beijing Institute of Technology (China)
  7. Univ. of Texas, Austin, TX (United States)
+ Show Author Affiliations
Transition metals in body-centered cubic (bcc) structures under compression can display several novel physical properties because of their complex electronic structures and electron-phonon interactions. Here, we used inelastic x-ray scattering experiments in a diamond-anvil cell up to ∼45 GPa and density-functional theory calculations up to 210 GPa to investigate the phonon dispersions, and electronic and elastic properties of single-crystal molybdenum (Mo). Our results show a pressure-induced Kohn anomaly at 𝑞∼0.5 along the [ξ00] direction in the longitudinal acoustic mode at ∼45 GPa; this anomaly is triggered by the pressure-enhanced Fermi-surface nesting effect. Theoretical calculations show that electron redistributions in the 𝑠-to-𝑑 orbitals of bcc-Mo contribute to the shear modulus anomaly at ∼50 GPa. In contrast, the Young's modulus anomaly in bcc-Mo at ∼210 GPa results from a Lifshitz-type electronic topological transition. In conclusion, our results shed light on the complex electronic behaviors that are associated with macroscopic elastic properties in typical bcc 𝑑-block transition metals under compression.
Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
National Key R&D Program of China; National Natural Science Foundation of China (NSFC); Natural Science Fund Project of Hunan Province, China; Scientific Research Fund of Hunan Provincial Education Department, China; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
Grant/Contract Number:
AC02-06CH11357; NA0003975
OSTI ID:
2574234
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 9 Vol. 105; ISSN 2469-9969; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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  • Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6 https://doi.org/10.6028/jres.114.025
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Figures / Tables (8)

Table I(p. 8)table Table I
Table II(p. 9)table Table II
FIG. 1(p. 19)figure FIG. 1
FIG. 2(p. 19)figure FIG. 2
FIG. 3(p. 20)figure FIG. 3
FIG. 4(p. 21)figure FIG. 4
FIG. 5(p. 22)figure FIG. 5
FIG. 6(p. 22)figure FIG. 6

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Related Subjects

3-dimensional systems
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Band structure methods
Density functional theory
Elastic modulus
Electron-phonon coupling
Fermi surface
Mechanical & acoustical properties
Nesting
Resonant inelastic x-ray scattering
Transition metals
Wannier function methods