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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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)

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

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

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

—

Volume of the periodical

92

Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

064107-1-064107-11

UT code for WoS article

000359355000002

EID of the result in the Scopus database

2-s2.0-84939832336