Prediction of novel high-pressure H2O-NaCl and carbon oxide compounds with a symmetry-driven structure search algorithm

Domingos, Rustin; Shaik, Kareemullah M.; Militzer, Burkhard

doi:10.1103/PhysRevB.98.174107

Title: Prediction of novel high-pressure $H_{2} O$ -NaCl and carbon oxide compounds with a symmetry-driven structure search algorithm

Journal Article · 15 November 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.98.174107 · OSTI ID:1544165

Domingos, Rustin ^[1]; Shaik, Kareemullah M. ^[1]; Militzer, Burkhard ^[1]

Univ. of California, Berkeley, CA (United States)

Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional theory (DFT) to predict novel crystal structures at high pressure. We sample randomly from all 1,506 Wyckoff positions of the 230 space groups to generate a set of initial structures. During the subsequent structural relaxation with DFT, existing symmetries are preserved, but the symmetries and the space group may change as atoms move to more symmetric positions. By construction, our algorithm generates symmetric structures with high probability without excluding any configurations. This improves the search efficiency, especially for large cells with 20 atoms or more. We apply our SYDSS algorithm to identify stoichiometric (H₂O)_n-(NaCl)_m and C_nO_m compounds at high pressure. We predict a novel H₂O-NaCl structure with Pnma symmetry to form at 3.4 Mbar, which is within the range of diamond anvil experiments. In addition, we predict a novel C₂O structure at 19.8 Mbar and C4O structure at 44.0 Mbar with Pbca and C2/m symmetry respectively.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0010517

OSTI ID:: 1544165

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 17 Vol. 98; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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