Comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'

M Maździarz - 2D Materials, 2019 - iopscience.iop.org
Recently Haastrup et al 2018 (2D Mater. 5 042002) introduced the Computational 2D
Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic …

A hierarchical hyperelastic-based approach for multi-scale analysis of defective nano-materials

M Jahanshahi, H Ahmadi, AR Khoei - Mechanics of Materials, 2020 - Elsevier
In this paper, a continuum–atomistic multi-scale method is presented in modeling the
nonlinear behavior of nano-materials under large deformation. In order to identify an …

Atomistic investigation of deformation and fracture of individual structural components of metal matrix composites

M Maździarz, S Nosewicz - Engineering Fracture Mechanics, 2024 - Elsevier
This paper focuses on the development of the atomistic framework for determining the lower
scale mechanical parameters of single components of a metal matrix composite for final …

Structural, mechanical, optical, thermodynamical and phonon properties of stable ReB2 polymorphs from density functional calculations

M Maździarz, T Mościcki - Journal of Alloys and Compounds, 2016 - Elsevier
Three mechanically and dynamically stable polymorphs of rhenium diboride (ReB 2)(space
group: P6 3/mmc, No: 194),(space group: R-3m, No: 166) and (space group: Pmmn, No: 59) …

New zirconium diboride polymorphs—First-principles calculations

M Maździarz, M Tomasz - Materials, 2020 - mdpi.com
Two new hypothetical zirconium diboride (ZrB 2) polymorphs:(hP6-P6 3/mmc-space group,
no. 194) and (oP6-Pmmn-space group, no. 59), were thoroughly studied under the first …

Effect of zirconium doping on the mechanical properties of on the basis of first-principles calculations and magnetron sputtered films

M Maździarz, R Psiuk, A Krawczyńska… - Archives of Civil and …, 2022 - Springer
Potentially superhard W 1-x Z rx B 2 polymorphs, hP6-P6 3/mmc-WB 2 and hP3-P6/mmm-
WB 2, were thoroughly analyzed with zirconium doping in the range of x= 0-25%, within the …

Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations

M Maździarz, T Mościcki - Materials Chemistry and Physics, 2016 - Elsevier
Five potentially superhard WB x polymorphs: hP10-P6 3/mmc-WB 4, hP16-P6 3/mmc-WB 3,
h R 24-R 3¯ m-WB 3, hP6-P6 3/mmc-WB 2 and oP6-Pmmn-WB 2 were thoroughly analyzed …

Elastic properties of nanocrystalline materials of hexagonal symmetry: the core-shell model and atomistic estimates

K Kowalczyk-Gajewska, M Maździarz - International Journal of Engineering …, 2020 - Elsevier
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the
effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the …

Transferability of interatomic potentials for silicene

M Maździarz - Beilstein Journal of Nanotechnology, 2023 - beilstein-journals.org
The ability of various interatomic potentials to reproduce the properties of silicene, that is, 2D
single-layer silicon, polymorphs was examined. Structural and mechanical properties of flat …

Effective stiffness tensor of nanocrystalline materials of cubic symmetry: The core-shell model and atomistic estimates

K Kowalczyk-Gajewska, M Maździarz - International Journal of Engineering …, 2019 - Elsevier
Anisotropic core-shell model of a nano-grained polycrystal, proposed recently for
nanocrystalline copper, is applied to estimate elastic effective properties for a set of crystals …