图书馆订阅: Guest
Begell Digital Portal Begell 数字图书馆 电子图书 期刊 参考文献及会议录 研究收集
国际多尺度计算工程期刊
影响因子: 1.016 5年影响因子: 1.194 SJR: 0.554 SNIP: 0.68 CiteScore™: 1.18

ISSN 打印: 1543-1649
ISSN 在线: 1940-4352

国际多尺度计算工程期刊

DOI: 10.1615/IntJMultCompEng.2017020429
pages 379-394

METHOD FOR DETERMINING STRUCTURES OF NEW CARBON-BASED 2D MATERIALS WITH PREDEFINED MECHANICAL PROPERTIES

Adam Mrozek
AGH University of Science and Technology, Cracow, Poland
Waclaw Kus
Institute of Computational Mechanics and Engineering, Silesian University of Technology, ul. Konarskiego 18a, 44-100 Gliwice, Poland
Tadeusz Burczynski
Institute of Fundamental Technological Research, Polish Academy of Sciences

ABSTRACT

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.