Instytut Podstawowych Problemów Techniki
Polskiej Akademii Nauk


mgr Mohammed J. Akhter

Zakład Informatyki i Nauk Obliczeniowych (ZIiNO)
Zespół Inteligencji i Inżynierii Obliczeniowej (ZeIiIO)
telefon: (+48) 22 826 12 81 wewn.: 321
pokój: 412
ORCID: 0000-0001-6640-1382

Ostatnie publikacje
1.  Akhter M.J., Kuś W., Mrozek A., Burczyński T., Mechanical properties of monolayer MoS2 with randomly distributed defects, Materials, ISSN: 1996-1944, DOI: 10.3390/ma13061307, Vol.13, No.6, pp.1307-1-14, 2020

The variation of elastic constants stiffness coefficients with respect to different percentage ratios of defects in monolayer molybdenum disulfide (MLMoS2) is reported for a particular set of atomistic nanostructural characteristics. The common method suggested is to use conventional defects such as single vacancy or di vacancy, and the recent studies use stone-walled multiple defects for highlighting the differences in the mechanical and electronic properties of 2D materials. Modeling the size influence of monolayer MoS2 by generating defects which are randomly distributed for a different percentage from 0% to 25% is considered in the paper. In this work, the geometry of the monolayer MoS2 defects modeled as randomized over the domain are taken into account. For simulation, the molecular static method is adopted and study the effect of elastic stiffness parameters of the 2D MoS2 material. Our findings reveals that the expansion of defects concentration leads to a decrease in the elastic properties, the sheer decrease in the elastic properties is found at 25%. We also study the diffusion of Molybdenum (Mo) in Sulphur (S) layers of atoms within MoS2 with Mo antisite defects. The elastic constants dwindle in the case of antisite defects too, but when compared to pure defects, the reduction was to a smaller extent in monolayer MoS2. Nevertheless, the Mo diffusion in sulfur gets to be more and more isotropic with the increase in the defect concentrations and elastic stiffness decreases with antisite defects concentration up to 25%. The distribution of antisite defects plays a vital role in modulating Mo diffusion in sulfur. These results will be helpful and give insights in the design of 2D materials.

Słowa kluczowe:
mono-layer MoS2, mechanical properties, molecular statics/dynamics, defects, random distributed defects

Afiliacje autorów:
Akhter M.J. - IPPT PAN
Kuś W. - Silesian University of Technology (PL)
Mrozek A. - AGH University of Science and Technology (PL)
Burczyński T. - IPPT PAN

Abstrakty konferencyjne
1.  Kuś W., Akhter M.J., Mrozek A., Burczyński T., Bioinspired optimization of mos2 2d material with presence of defects, PCM-CMM, 4th Polish Congress of Mechanics, 23rd International Conference on Computer Methods in Mechanics, 2019-09-08/09-12, Kraków (PL), pp.1, 2019
2.  Kuś W., Akhter M.J., Mrozek A., Burczyński T., The influence of defects on mechanical properties in molybdenum disulfide flat material, KOMPLASTECH 2019, XXVI CONFERENCE ON COMPUTER METHODS IN MATERIALS TECHNOLOGY, 2019-01-13/01-16, Zakopane (PL), pp.1-2, 2019

Kategoria A Plus


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