TY - JOUR
T1 - High-Throughput Computational Discovery of Ternary Mixed-Anion Oxypnictides
AU - Shen, Jiahong
AU - Hegde, Vinay I.
AU - He, Jiangang
AU - Xia, Yi
AU - Wolverton, Chris
N1 - Funding Information:
J.S., J.H., and V.I.H. acknowledge support from the MRSEC program (DMR-1720319) at the Materials Research Center of Northwestern University. Y.X acknowledges financial support received from Toyota Research Institute (TRI) through the Accelerated Materials Design and Discovery program. We acknowledge computational resources provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231, and the Quest high performance computing facility at Northwestern University.
Publisher Copyright:
© 2021 American Chemical Society
PY - 2021/12/28
Y1 - 2021/12/28
N2 - Mixed-anion materials are still in their infancy compared to the family of homoanionic compounds. However, promising applications including water splitting, battery materials, and thermoelectrics of mixed-anion materials call for an urgent need to explore this growing field. In this work, we screen the experimentally and theoretically reported ternary oxypnictides and determine six prototypes followed by a high-throughput density functional theory study on 1188 MaObXc (M = cation, X = N, P, and As, and a, b, c = integers) compounds. Anharmonic effects are considered to calculate phonon dispersions at finite temperature, with the aim of examining dynamic stabilities. Forty-two hitherto unknown ternary oxypnictides are predicted to be thermodynamically stable and therefore potentially synthesizable. We provide a guidance for experimental synthesis of predicted tungsten oxynitride by constructing a temperature-dependent phase diagram along with the chemical potential map.
AB - Mixed-anion materials are still in their infancy compared to the family of homoanionic compounds. However, promising applications including water splitting, battery materials, and thermoelectrics of mixed-anion materials call for an urgent need to explore this growing field. In this work, we screen the experimentally and theoretically reported ternary oxypnictides and determine six prototypes followed by a high-throughput density functional theory study on 1188 MaObXc (M = cation, X = N, P, and As, and a, b, c = integers) compounds. Anharmonic effects are considered to calculate phonon dispersions at finite temperature, with the aim of examining dynamic stabilities. Forty-two hitherto unknown ternary oxypnictides are predicted to be thermodynamically stable and therefore potentially synthesizable. We provide a guidance for experimental synthesis of predicted tungsten oxynitride by constructing a temperature-dependent phase diagram along with the chemical potential map.
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U2 - 10.1021/acs.chemmater.1c02294
DO - 10.1021/acs.chemmater.1c02294
M3 - Article
AN - SCOPUS:85122031925
SN - 0897-4756
VL - 33
SP - 9486
EP - 9500
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 24
ER -
