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@proceedings{1647045,
author = {Mazalová, Martina and Všianská, Monika and Pavlů, Jana and Šob, Mojmír},
booktitle = {Czech-Austrian Colloquium on First-principles Modeling of Advanced Materials 2019 (CHARM 2019)},
keywords = {ab initio calculations; fcc Ni; sigma 5(210) tilt grain boundaries; Al and Si impurities; vacancies; segregation; magnetism},
language = {eng},
title = {Interactions of lattice defects in fcc Ni - an ab initio study},
year = {2019}
}
TY - CONF
ID - 1647045
AU - Mazalová, Martina - Všianská, Monika - Pavlů, Jana - Šob, Mojmír
PY - 2019
TI - Interactions of lattice defects in fcc Ni - an ab initio study
KW - ab initio calculations
KW - fcc Ni
KW - sigma 5(210) tilt grain boundaries
KW - Al and Si impurities
KW - vacancies
KW - segregation
KW - magnetism
N2 - Properties of modern materials are significantly affected by crystal-lattice defects, which often do not occur individually but in various combinations. Understanding of such interactions is crucial in contemporary material engineering, however such interactions are often experimentally inaccessible. Here, theoretical approaches, such as ab initio modelling, can help. As a model system for the above mentioned type of interactions, the fcc Ni containing sigma 5(210) tilt grain boundaries (GB), Al and Si impurities and vacancies (Va) in various combinations was chosen. Our modelling was performed by means of the VASP code with projector-augmented plane wave (PAW) potentials.
ER -
MAZALOVÁ, Martina, Monika VŠIANSKÁ, Jana PAVLŮ a Mojmír ŠOB. Interactions of lattice defects in fcc Ni - an ab initio study. In \textit{Czech-Austrian Colloquium on First-principles Modeling of Advanced Materials 2019 (CHARM 2019)}. 2019.
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