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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| Vydáno v: | Materials Research Express Ročník 4; číslo 9; s. 96503 - 96515 |
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| Hlavní autoři: | , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
IOP Publishing
01.09.2017
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| Témata: | |
| ISSN: | 2053-1591, 2053-1591 |
| On-line přístup: | Získat plný text |
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| Shrnutí: | 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. |
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| Bibliografie: | MRX-104341.R2 |
| ISSN: | 2053-1591 2053-1591 |
| DOI: | 10.1088/2053-1591/aa807f |