Vacancies and substitutional defects in multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2: first-principle study

Kód výsledku v IS VaVaI

RIV/49777513:23520/22:43963402 - isvavai.cz

Výsledek na webu

https://doi.org/10.1088/1361-648X/ac3db4

DOI - Digital Object Identifier

10.1088/1361-648X/ac3db4

Jazyk výsledku

angličtina

Název v původním jazyce

Vacancies and substitutional defects in multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2: first-principle study

Popis výsledku v původním jazyce

We study the hard and electrically conductive multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2 with high thermal stability by ab-initio calculations. We focus on the effect of defects (either vacancies or C atoms, both relevant for numerous experiments including our own) on material characteristics. Different types, concentrations and distributions of defects were investigated, and the configurations leading to the lowest formation energies were identified. We show that the replacement of B by C is more unfavorable than the formation of B vacancies. We show that vacancies prefer to coalesce into a larger planar void, minimizing the number of broken B–B bonds and the volume per atom, while carbon substitutions at boron sites do not prefer coalescence and tend to minimize the number of C–C bonds. We show the effect of vacancies on mechanical and electronic properties, and use the results to explain experimental data.

Název v anglickém jazyce

Vacancies and substitutional defects in multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2: first-principle study

Popis výsledku anglicky

We study the hard and electrically conductive multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2 with high thermal stability by ab-initio calculations. We focus on the effect of defects (either vacancies or C atoms, both relevant for numerous experiments including our own) on material characteristics. Different types, concentrations and distributions of defects were investigated, and the configurations leading to the lowest formation energies were identified. We show that the replacement of B by C is more unfavorable than the formation of B vacancies. We show that vacancies prefer to coalesce into a larger planar void, minimizing the number of broken B–B bonds and the volume per atom, while carbon substitutions at boron sites do not prefer coalescence and tend to minimize the number of C–C bonds. We show the effect of vacancies on mechanical and electronic properties, and use the results to explain experimental data.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

GA19-14011S: Design nových funkčních materiálů, a cest pro jejich reaktivní magnetronové naprašování, pomocí pokročilých počítačových simulací

Návaznosti

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

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF PHYSICS-CONDENSED MATTER

ISSN

0953-8984

e-ISSN

1361-648X

Svazek periodika

34

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

1-11

Kód UT WoS článku

000885388600001

EID výsledku v databázi Scopus

2-s2.0-85122548857