New phases of osmium carbide from evolutionary algorithm and ab initio computations

New crystal phases of osmium carbide are presented in this work. These results were found with the CA code, an evolutionary algorithm (EA) presented in a previous paper which takes full advantage of crystal symmetry by using an ad hoc search space and genetic operators. The new OsC2 and Os2C structu...

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Bibliographic Details
Published in:Materials Research Express Vol. 4; no. 9; pp. 96503 - 96515
Main Authors: Fadda, Alessandro, Fadda, Giuseppe
Format: Journal Article
Language:English
Published: IOP Publishing 01.09.2017
Subjects:
crystallography
evolutionary algorithms
osmium carbide
ISSN:2053-1591, 2053-1591
Online Access:Get full text
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Summary:New crystal phases of osmium carbide are presented in this work. These results were found with the CA code, an evolutionary algorithm (EA) presented in a previous paper which takes full advantage of crystal symmetry by using an ad hoc search space and genetic operators. The new OsC2 and Os2C structures have a lower enthalpy than any known so far. Moreover, the layered pattern of OsC2 serves as a blueprint for building new crystals by adding or removing layers of carbon and/or osmium and generating many other Os  +  C structures like Os2C, OsC, OsC2 and OsC4. These again have a lower enthalpy than all the investigated structures, including those of the present work. The mechanical, vibrational and electronic properties are discussed as well.
Bibliography:MRX-104341.R2
ISSN:2053-1591
2053-1591
DOI:10.1088/2053-1591/aa807f