New phases of osmium carbide from evolutionary algorithm and ab initio computations. (1st September 2017)

• Record Type: Journal Article
• Authors: Fadda, Alessandro; Fadda, Giuseppe
• Is Part Of: Materials research express. Volume 4:Number 9(2017)
• Publication Date: 2017-09-01
• Subjects: osmium carbide -- evolutionary algorithms -- crystallography; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/aa807f
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: 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 Os2 C 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 Os2 C, 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.