a 2019

Interactions of lattice defects in fcc Ni - an ab initio study

MAZALOVÁ, Martina, Monika VŠIANSKÁ, Jana PAVLŮ and Mojmír ŠOB

Basic information

Original name

Interactions of lattice defects in fcc Ni - an ab initio study

Authors

MAZALOVÁ, Martina (203 Czech Republic, belonging to the institution), Monika VŠIANSKÁ (203 Czech Republic, belonging to the institution), Jana PAVLŮ (203 Czech Republic, guarantor, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, belonging to the institution)

Edition

Czech-Austrian Colloquium on First-principles Modeling of Advanced Materials 2019 (CHARM 2019), 2019

Other information

Language

English

Type of outcome

Konferenční abstrakt

Field of Study

10403 Physical chemistry

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

RIV identification code

RIV/00216224:14310/19:00113685

Organization unit

Faculty of Science

Keywords in English

ab initio calculations; fcc Ni; sigma 5(210) tilt grain boundaries; Al and Si impurities; vacancies; segregation; magnetism
Změněno: 19/4/2020 23:54, doc. Mgr. Jana Pavlů, Ph.D.

Abstract

V originále

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.

Links

LQ1601, research and development project
Name: CEITEC 2020 (Acronym: CEITEC2020)
Investor: Ministry of Education, Youth and Sports of the CR