11 citations · 40 across the 7 of their papers we have counts for
8 papers · 1 filter
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…
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…