3 papers
cond-mat.mtrl-sci2024
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…
physics.chem-ph2024
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…
cond-mat.mtrl-sci2024
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…