年間 6 号発行
ISSN 印刷: 1543-1649
ISSN オンライン: 1940-4352
Indexed in
METHOD FOR DETERMINING STRUCTURES OF NEW CARBON-BASED 2D MATERIALS WITH PREDEFINED MECHANICAL PROPERTIES
要約
The following article presents the description and application of an algorithm for optimal searching for the new stable atomic arrangements of two-dimensional graphenelike carbon lattices with predefined mechanical properties. The proposed method combines the evolutionary algorithm and the conjugate-gradient optimization. The main goal of the optimization is to find stable arrangements of carbon atoms placed in the unit cell with imposed periodic boundary conditions, which reveal desired mechanical properties. Examples of the newly obtained models of the flat, carbon materials are presented. Their mechanical properties are additionally validated during the simulation of the tensile tests using molecular dynamics.
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Maździarz Marcin, Mrozek Adam, Kuś Wacław, Burczyński Tadeusz, First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy, Materials Chemistry and Physics, 202, 2017. Crossref
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Maździarz Marcin, Mrozek Adam, Kuś Wacław, Burczyński Tadeusz, Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope, Materials, 11, 3, 2018. Crossref
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Mrozek Adam, Kuś Wacław, Burczyński Tadeusz, Modelling of molybdenum-based 2D materials, 1922, 2018. Crossref
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Modelling of Phenomena, in Multiscale Modelling and Optimisation of Materials and Structures, 2022. Crossref
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Kuś Wacław, Akhter Mohammed Javeed, Burczyński Tadeusz, Optimization of Monolayer MoS2 with Prescribed Mechanical Properties, Materials, 15, 8, 2022. Crossref
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Preparation of Material Representation, in Multiscale Modelling and Optimisation of Materials and Structures, 2022. Crossref
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Optimization and Identification in Multiscale Modelling, in Multiscale Modelling and Optimisation of Materials and Structures, 2022. Crossref