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Prediction of a conducting hard ductile cubic IrC
Author(s) -
Zhao Zhisheng,
Xu Lifang,
Wang Meng,
Cui Lin,
Wang LiMin,
He Julong,
Liu Zhongyuan,
Tian Yongjun
Publication year - 2010
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201004282
Subject(s) - ab initio , ground state , materials science , ab initio quantum chemistry methods , metal , transition metal , crystallography , thermodynamics , condensed matter physics , computational chemistry , chemistry , physics , atomic physics , molecule , metallurgy , organic chemistry , catalysis
Nine IrC structures were investigated using ab initio calculations based on the structures of known transition metal compounds. The calculations indicated that zinc blende structured IrC (ZB–IrC) is not only the most energetically stable, but also mechanically and dynamically stable at the ground state. Further studies showed that ZB–IrC is a conducting hard ductile material that is expected to be experimentally synthesized like cubic PtC and RuC. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)