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Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

Azadi, S; Cohen, RE; (2016) Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo. Journal of Chemical Physics , 145 , Article 064501. 10.1063/1.4960434. Green open access

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Abstract

We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P21/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P21/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.

Type: Article
Title: Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4960434
Publisher version: https://doi.org/10.1063/1.4960434
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, HARTREE-FOCK PSEUDOPOTENTIALS, NEUTRON-DIFFRACTION, DENSITY, ENERGY, SOLIDS, PI
URI: http://discovery.ucl.ac.uk/id/eprint/10048521
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