Modelling of Molybdenum-Based 2D Materials

被引：0

作者：

Mrozek, Adam ^{[1
]}

Kus, Waclaw ^{[2
]}

Burczynski, Tadeusz ^{[3
]}

机构：

[1] AGH Univ Sci & Technol, Mickiewicza 30, PL-30059 Krakow, Poland

[2] Silesian Tech Univ, Inst Computat Mech & Engn, Konarskiego 18a, PL-44100 Gliwice, Poland

[3] Polish Acad Sci, Inst Fundamental Technol Res, Pawinskiego 5b, PL-02106 Warsaw, Poland

来源：

COMPUTER METHODS IN MECHANICS (CMM2017) | 2018年 / 1922卷

关键词：

MOLECULAR-DYNAMICS; STRESS CALCULATION; OPTIMIZATION; GRAPHENE;

D O I：

10.1063/1.5019036

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

The flat, two dimensional materials play important role in the research and industrial applications in the last 15 years. The new materials with flat atomic structures are discovered almost every month. The focus of the paper is on the discrete modeling of the single layer molybdenum disulphide based material (SLMoS2). Two methods, based on the molecular statics and molecular dynamics of estimation of material properties and numerical simulations at the nanolevel are described and discussed.

引用

页数：8

共 24 条

[11] Li H., 2015, NAT COMMUN, V6, P1, DOI DOI 10.1038/NC0MMS7564
[12] Parametrization of a reactive many-body potential for Mo-S systems
Liang, Tao
Phillpot, Simon R.
Sinnott, Susan B.
[J]. PHYSICAL REVIEW B, 2009, 79 (24)
[13] 2D materials: to graphene and beyond
Mas-Balleste, Ruben
Gomez-Navarro, Cristina
Gomez-Herrero, Julio
Zamora, Felix
[J]. NANOSCALE, 2011, 3 (01) : 20 - 30
[14] First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy
Mazdziarz, Marcin
Mrozek, Adam
Kus, Waclaw
Burczynski, Tadeusz
[J]. MATERIALS CHEMISTRY AND PHYSICS, 2017, 202 : 7 - 14
[15] Mrozek A., 2013, COMPUT ASSIST METHOD, V20, P309
[16] METHOD FOR DETERMINING STRUCTURES OF NEW CARBON-BASED 2D MATERIALS WITH PREDEFINED MECHANICAL PROPERTIES
Mrozek, Adam
Kus, Waclaw
Burczynski, Tadeusz
[J]. INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 2017, 15 (05) : 379 - 394
[17] Nano level optimization of graphene allotropes by means of a hybrid parallel evolutionary algorithm
Mrozek, Adam
Kus, Waclaw
Burczynski, Tadeusz
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2015, 106 : 161 - 169
[18] A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS
NOSE, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01) : 511 - 519
[19] Rapaport DC, 2004, ART MOL DYNAMICS SIM, DOI DOI 10.1017/CBO9780511816581
[20] Shen SP, 2004, CMES-COMP MODEL ENG, V6, P91

← 1 2 3 →