191 citations · 259 across the 11 of their papers we have counts for
11 papers
Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
Marcin Maździarz
The demand for pseudopotentials constructed for a given exchange-correlation (XC) functional far exceeds the supply, necessitating the use of those commonly available. The number o…
Suitability of available interatomic potentials for Sn to model its 2D allotropes
Marcin Maździarz
The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Str…
Atomistic investigation of deformation and fracture of individual structural components of metal matrix composites
Marcin Maździarz, Szymon Nosewicz
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 ap…
Transferability of interatomic potentials for germanene (2D germanium)
Marcin Maździarz
The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) all…
Transferability of force fields for 2D silicon (silicene)
Marcin Maździarz
An ability of various interatomic potentials to reproduce the properties of silicene (2D silicon) polymorphs were examined. Structural and mechanical properties of the flat (FS), l…
Effect of zirconium doping on mechanical properties of on the base of ab initio calculations and magnetron sputtered films
Marcin Maździarz, Rafał Psiuk, Agnieszka Krawczyńska +2
Potentially superhard polymorph hP6-P6/mmc- with zirconium doping in the range of x=0.0-0.25 was thoroughly analyzed within the framework of first-princi…
New ZrB polymorphs: First-principles calculations
Marcin Maździarz, Tomasz Mościcki
Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles d…
A comment on "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals"
Marcin Maździarz
Recently, Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen…
Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper
Katarzyna Kowalczyk-Gajewska, Marcin Maździarz
The full elasticity tensor for nano-crystalline copper is derived in molecular simulations by performing numerical tests for a set of generated samples of the polycrystalline mater…
A Molecular Dynamics Study of Self-Diffusion in Stoichiometric B2-NiAl crystals
Marcin Maździarz, Jerzy Rojek, Szymon Nosewicz
Self-diffusion parameters in stoichiometric B2-NiAl solid state crystals were estimated by molecular statics/dynamics simulations with the study of required simulation time to stab…
Anisotropic-cyclicgraphene: A new two-dimensional semiconducting carbon allotrope
Marcin Maździarz, Adam Mrozek, Wacław Kuś +1
Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking mole…