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

MAZALOVÁ, Martina, Monika VŠIANSKÁ, Jana PAVLŮ and Mojmír ŠOB. Interactions of lattice defects in fcc Ni - an ab initio study. In Czech-Austrian Colloquium on First-principles Modeling of Advanced Materials 2019 (CHARM 2019). 2019.

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

• Original language: English
• Type of outcome: Conference abstract
• Field of Study: 10403 Physical chemistry
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• 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

Abstract

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