From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F15%3A00450468" target="_blank" >RIV/68081723:_____/15:00450468 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.92.064107" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.92.064107</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.92.064107" target="_blank" >10.1103/PhysRevB.92.064107</a>

Jazyk výsledku

angličtina

Název v původním jazyce

From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium

Popis výsledku v původním jazyce

Using ab initio calculations and symmetrized plane waves, we analyze the basal-plane generalized stacking fault energies in pure Mg and Mg-Y alloys and show that the knowledge of energies of only five specific points is sufficient to accurately predict the core structures and Peierls stresses of <a>-type edge dislocations. Our five-point approach substantially reduces the computational cost related to the Peierls-Nabarro (PN) model and allows for a high-throughput application of the PN model to study Peierls stress changes in Mg upon alloying.We employ our approach to study Mg binary alloys containing nine rare-earth (RE) and 11 other solutes. Based on the Peierls stresses of these 20 Mg alloys calculated from the Peierls-Nabarro model, the solutes aredivided into three groups: (i) the first group lead to more compact dislocation core structures and larger Peierls stresses than in pure Mg. (ii) Elements in the second group, change the core widths and Peierls stresses moderately. (iii)

Název v anglickém jazyce

From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium

Popis výsledku anglicky

Using ab initio calculations and symmetrized plane waves, we analyze the basal-plane generalized stacking fault energies in pure Mg and Mg-Y alloys and show that the knowledge of energies of only five specific points is sufficient to accurately predict the core structures and Peierls stresses of <a>-type edge dislocations. Our five-point approach substantially reduces the computational cost related to the Peierls-Nabarro (PN) model and allows for a high-throughput application of the PN model to study Peierls stress changes in Mg upon alloying.We employ our approach to study Mg binary alloys containing nine rare-earth (RE) and 11 other solutes. Based on the Peierls stresses of these 20 Mg alloys calculated from the Peierls-Nabarro model, the solutes aredivided into three groups: (i) the first group lead to more compact dislocation core structures and larger Peierls stresses than in pure Mg. (ii) Elements in the second group, change the core widths and Peierls stresses moderately. (iii)

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review. B

ISSN

1098-0121

e-ISSN

—

Svazek periodika

92

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

064107-1-064107-11

Kód UT WoS článku

000359355000002

EID výsledku v databázi Scopus

2-s2.0-84939832336