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Title: Atom-in-jellium predictions of the shear modulus at high pressure

Journal Article · · Physical Review. B
ORCiD logo [1];  [1];  [1];  [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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Atom-in-jellium calculations of the Einstein frequency in condensed matter and of the equation of state were used to predict the variation of shear modulus from zero pressure to ~107g/cm3, for several elements relevant to white dwarf stars and other self-gravitating systems. This is by far the widest range reported electronic structure calculation of shear modulus, spanning from ambient through the one-component plasma to extreme relativistic conditions. The predictions were based on a relationship between the Debye temperature and shear modulus, which we assess to be accurate at the o(10%) level, and is the first known use of atom-in-jellium theory to calculate a shear modulus. Finally, we assessed the overall accuracy of the method by comparing with experimental measurements and more detailed electronic structure calculations at lower pressures.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1843119
Report Number(s):
LLNL-JRNL-816175; 1025630
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 2 Vol. 105; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
compressive strength
electronic structure
mechanical & acoustical properties
mechanical deformation
plasticity