First-principles investigation of strain effects on the stacking fault energies, dislocation core structure, and Peierls stress of magnesium and its alloys

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F17%3A10237796" target="_blank" >RIV/61989100:27740/17:10237796 - isvavai.cz</a>

Result on the web

<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.224106" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.224106</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.95.224106" target="_blank" >10.1103/PhysRevB.95.224106</a>

Result language

angličtina

Original language name

First-principles investigation of strain effects on the stacking fault energies, dislocation core structure, and Peierls stress of magnesium and its alloys

Original language description

Taking pure Mg, Mg-Al, and Mg-Zn as prototypes, the effects of strain on the stacking fault energies (SFEs), dislocation core structure, and Peierls stress were systematically investigated by means of density functional theory and the semidiscrete variational Peierls-Nabarro model. Our results suggest that volumetric strain may significantly influence the values of SFEs of both pure Mg and its alloys, which will eventually modify the dislocation core structure, Peierls stress, and preferred slip system, in agreement with recent experimental results. The so-called &quot;strain factor&quot; that was previously proposed for the solute strengthening could be justified as a major contribution to the strain effect on SFEs. Based on multivariate regression analysis, we proposed universal exponential relationships between the dislocation core structure, the Peierls stress, and the stable or unstable SFEs. Electronic structure calculations suggest that the variations of these critical parameters controlling strength and ductility under strain can be attributed to the strain-induced electronic polarization and redistribution of valence charge density at hollow sites. These findings provide a fundamental basis for tuning the strain effect to design novel Mg alloys with both high strength and ductility.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/LM2015070" target="_blank" >LM2015070: IT4Innovations National Supercomputing Center</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

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

Name of the periodical

Physical review B

ISSN

2469-9950

e-ISSN

—

Volume of the periodical

95

Issue of the periodical within the volume

22

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

—

UT code for WoS article

000404016500001

EID of the result in the Scopus database

—