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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/GA17-17921S" target="_blank" >GA17-17921S: Nanomateriály tolerantní vůči radiačnímu poškození - design rozhraní s regenerační schopností</a><br>

Návaznosti

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

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Nuclear Materials

ISSN

0022-3115

e-ISSN

1873-4820

Svazek periodika

518

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

11-20

Kód UT WoS článku

000464940700002

EID výsledku v databázi Scopus

2-s2.0-85062223891