Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
+ Show Author Affiliations

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 Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1113293
Report Number(s):
SAND--2013-8384J; 476503
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 14 Vol. 90; ISSN 1098-0121; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (29)

Turbulent mixing of metal and silicate during planet accretion — And interpretation of the Hf–W chronometer journal June 2010
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy journal September 2013
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions journal June 2014
Temperatures in the Earth's core from melting-point measurements of iron at high static pressures journal June 1993
Cold melting and solid structures of dense lithium journal January 2011
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy journal January 2014
High fidelity equation of state for xenon journal January 2010
Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods journal July 2007
Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study journal October 2008
A universal equation of state for solids journal July 1986
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
High-pressure phase diagram of the exp-6 model: The case of Xe journal July 2005
Functional designed to include surface effects in self-consistent density functional theory journal August 2005
Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon journal January 2006
Xenon melting: Density functional theory versus diamond anvil cell experiments journal August 2006
Triple fcc-bcc-liquid point on the Xe phase diagram determined by the N -phase method journal November 2008
Melting curve of aluminum up to 300 GPa obtained through ab initio molecular dynamics simulations journal September 2009
Quantum Monte Carlo applied to solids journal December 2013
Melting of Iron under Earth’s Core Conditions from Diffusion Monte Carlo Free Energy Calculations journal August 2009
High Melting Points of Tantalum in a Laser-Heated Diamond Anvil Cell journal June 2010
Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa journal August 2010
Shock Compression of Liquid Xenon to 130 GPa (1.3 Mbar) journal March 1982
van der Waals Interactions in Density-Functional Theory journal January 1996
High-Pressure Melting Curves of Argon, Krypton, and Xenon: Deviation from Corresponding States Theory journal June 2001
Molecular Dynamics Study of Melting and fcc-bcc Transitions in Xe journal October 2001
Xenon Melting Curve to 80 GPa and 5 p − d Hybridization journal December 2005
Quantum Monte Carlo simulations of solids journal January 2001
Melting of Iron at Earth's Inner Core Boundary Based on Fast X-ray Diffraction journal April 2013
A simulation study of induced failure and recrystallization of a perfect MgO crystal under non-hydrostatic compression; application to melting in the diamond-anvil cell journal June 1997

Cited By (4)

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo journal May 2016
Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo journal July 2017
Thermodynamic integration by neural network potentials based on first-principles dynamic calculations journal December 2019
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo text January 2016

Similar Records

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
Journal Article · Mon Nov 03 04:00:00 UTC 2014 · Journal of Chemical Theory and Computation · OSTI ID:1185355
+3 more
High-pressure melting temperatures of uranium: Laser-heating experiments and theoretical calculations
Journal Article · Wed Dec 01 04:00:00 UTC 1993 · Physical Review, B: Condensed Matter; (United States) · OSTI ID:5775712
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
Journal Article · Sun Aug 14 04:00:00 UTC 2016 · Journal of Chemical Physics · OSTI ID:22678985

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS