Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F19%3A00331225" target="_blank" >RIV/68407700:21230/19:00331225 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.jnucmat.2019.02.030" target="_blank" >https://doi.org/10.1016/j.jnucmat.2019.02.030</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jnucmat.2019.02.030" target="_blank" >10.1016/j.jnucmat.2019.02.030</a>

Result language

angličtina

Original language name

Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study

Original language description

Driven by our previous experimental findings, we have performed ab-initio simulations to investigate the mechanical properties of and vacancy-interface-helium interaction at Zr-Nb (HCP-BCC) multi-layer composite at Burgers orientation ((0 0 0 2)//(1 1 0) - < 2 -1 -1 0 > // < 1 -1 1 >). HCP-BCC interfaces have not been previously modelled using density functional theory. We present many aspects of this interfacial system such as elastic constants, charge densities and densities of states which, although being crucial in understanding the properties of the materials with interfaces at the atomistic level, are usually ignored by similar works. A thorough analysis of the mechanical properties of Zr-Nb multi-layers has been performed and compared with the behaviour of their constituents in bulk form. The results are promising for applicational purposes as the multi-layers retain most of the mechanical properties of the bulk forms except for the anisotropy index. Furthermore, we present electronic structure analysis which reveals formation of bonding between opposing Zr and Nb atoms and transfer of some net charge at the interface. These results, together with the energetics of the systems, are used to understand the interaction among vacancy, He and the interface which gives insight for foreseeing the behaviour of the system in the presence of He atoms. (C) 2019 Elsevier B.V. All rights reserved.

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

20501 - Materials engineering

Project

<a href="/en/project/GA17-17921S" target="_blank" >GA17-17921S: Radiation damage tolerant nanomaterials: design of interfaces with self-healing properties</a><br>

Continuities

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

Publication year

2019

Confidentiality

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

Name of the periodical

Journal of Nuclear Materials

ISSN

0022-3115

e-ISSN

1873-4820

Volume of the periodical

518

Issue of the periodical within the volume

May

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

10

Pages from-to

11-20

UT code for WoS article

000464940700002

EID of the result in the Scopus database

2-s2.0-85062223891