Modelling of lattice defects in advanced materials

a 2019

Modelling of lattice defects in advanced materials

PAVLŮ, Jana; Martina MAZALOVÁ; Sabina KOVAŘÍKOVÁ OWEIS; Martin FRIÁK; Monika VŠIANSKÁ et. al.

Základní údaje

Originální název

Modelling of lattice defects in advanced materials

Autoři

PAVLŮ, Jana (203 Česká republika, garant, domácí); Martina MAZALOVÁ (203 Česká republika, domácí); Sabina KOVAŘÍKOVÁ OWEIS (203 Česká republika, domácí); Martin FRIÁK (203 Česká republika); Monika VŠIANSKÁ (203 Česká republika, domácí) a Mojmír ŠOB (203 Česká republika, domácí)

Vydání

3rd Users Conference of IT4Innovations, 2019

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/19:00108282

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

ab initio calculations; lattice defects; segregation energies

Změněno: 20. 4. 2020 00:54, doc. Mgr. Jana Pavlů, Ph.D.

Anotace

V originále

These days, the effective development of new materials is a priority of research and industry in modern society. However, the basic description of material structure is insufficient to achieve detailed understanding of behaviour of many advanced materials. Here the studies of structure defects become more and more important. At this level of research, the theoretical modelling, such as ab initio calculations, serves as very effective approach as it provides information which is experimentally inaccessible. In our group, we use the VASP code with projector-augmented plane wave (PAW) potentials which, in combination with the IT4I computational resources, forms very effective tool for material research. In our presentation, we will present several case studies of lattice defects including the disorder in sublattices in Fe-Al-Co system and grain boundaries in fcc Ni containing vacancies and segregated impurities. We will show typical problems and challenges we face (optimization of cell size and shape, appropriate choice of defect position or correct choice of structure relaxation method) and solutions we use. Also, some typical material characteristics that can be obtained by our calculations will be presented, such as heats of formation, equilibrium structure configurations, segregation energies of impurities at grain boundaries or energies of vacancy formation.

Návaznosti

GA17-22139S, projekt VaV

Název: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Akronym: Vývoj superslitin na bázi Fe-Al)

Investor: Grantová agentura ČR, Teorií vedený vývoj nových superslitin na bázi Fe-Al

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

PAVLŮ, Jana; Martina MAZALOVÁ; Sabina KOVAŘÍKOVÁ OWEIS; Martin FRIÁK; Monika VŠIANSKÁ a Mojmír ŠOB. Modelling of lattice defects in advanced materials. In 3rd Users Conference of IT4Innovations. 2019.

@proceedings{1647082,
   author = {Pavlů, Jana and Mazalová, Martina and Kovaříková Oweis, Sabina and Friák, Martin and Všianská, Monika and Šob, Mojmír},
   booktitle = {3rd Users Conference of IT4Innovations},
   keywords = {ab initio calculations; lattice defects; segregation energies},
   language = {eng},
   title = {Modelling of lattice defects in advanced materials},
   year = {2019}
}

TY  - CONF
ID  - 1647082
AU  - Pavlů, Jana - Mazalová, Martina - Kovaříková Oweis, Sabina - Friák, Martin - Všianská, Monika - Šob, Mojmír
PY  - 2019
TI  - Modelling of lattice defects in advanced materials
KW  - ab initio calculations
KW  - lattice defects
KW  - segregation energies
N2  - These days, the effective development of new materials is a priority of research and industry in modern society. However, the basic description of material structure is insufficient to achieve detailed understanding of behaviour of many advanced materials. Here the studies of structure defects become more and more important. At this level of research, the theoretical modelling, such as ab initio calculations, serves as very effective approach as it provides information which is experimentally inaccessible. In our group, we use the VASP code with projector-augmented plane wave (PAW) potentials which, in combination with the IT4I computational resources, forms very effective tool for material research. In our presentation, we will present several case studies of lattice defects including the disorder in sublattices in Fe-Al-Co system and grain boundaries in fcc Ni containing vacancies and segregated impurities. We will show typical problems and challenges we face (optimization of cell size and shape, appropriate choice of defect position or correct choice of structure relaxation method) and solutions we use. Also, some typical material characteristics that can be obtained by our calculations will be presented, such as heats of formation, equilibrium structure configurations, segregation energies of impurities at grain boundaries or energies of vacancy formation.
ER  -

PAVLŮ, Jana; Martina MAZALOVÁ; Sabina KOVAŘÍKOVÁ OWEIS; Martin FRIÁK; Monika VŠIANSKÁ a Mojmír ŠOB. Modelling of lattice defects in advanced materials. In \textit{3rd Users Conference of IT4Innovations}. 2019.

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