Journal
PHYSICAL REVIEW B
Volume 90, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.140104
Keywords
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Funding
- NNSA Science Campaigns
- Predictive Theory and Modeling for Materials and Chemical Science program by the Office of Basic Energy Sciences (BES), Department of Energy (DOE)
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
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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. The method is applied to address the longstanding discrepancy between 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 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, in contrast to DAC data.
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