Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1113293
- Alternate ID(s):
- OSTI ID: 1181241
- Report Number(s):
- SAND-2013-8384J; PRBMDO; 476503
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 14; ISSN 1098-0121
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 14 works
Citation information provided by
Web of Science
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