Influence of nitrogen interstitials in alpha-titanium and nitrogen vacancies in 8-titanium nitride on lattice parameters and bulk modulus- computational study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00358520" target="_blank" >RIV/68407700:21220/22:00358520 - isvavai.cz</a>

Alternative codes found

RIV/68407700:21340/22:00358520

Result on the web

<a href="https://doi.org/10.1016/j.commatsci.2022.111509" target="_blank" >https://doi.org/10.1016/j.commatsci.2022.111509</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2022.111509" target="_blank" >10.1016/j.commatsci.2022.111509</a>

Result language

angličtina

Original language name

Influence of nitrogen interstitials in alpha-titanium and nitrogen vacancies in 8-titanium nitride on lattice parameters and bulk modulus- computational study

Original language description

Density functional theory (DFT), molecular dynamics (MD) with referential modified embedded-atom method (MEAM) potential, and in-house built DFT-genetic algorithm (DFT-GA) have been used to derive the influence of N interstitials in alpha-Ti and N vacancies in 8-TiN on structural and mechanical properties. A DFT-GA was applied to find the low energy distributions of N interstitials/vacancies within their experimentally observed concentration ranges, and for each distribution the lattice parameters and bulk modulus were determined by DFT and MD. For 8-TiN phase, we observed increasing lattice parameters and bulk modulus with decreasing number of N vacancies by DFT and MD in agreement with experimental references. For alpha-Ti phase, DFT lattice parameters a and c were increasing with increasing number of N interstitials in correspondence with experimental data, but the lattice parameter c by MD was decreasing. This indicated that the used referential parametrization of MEAM may not be suitable for this type of calculation. Bulk modulus of alpha-Ti was observed to be increasing with increasing concentration of N interstitials by both methods, which agreed with experimental references. In addition, to illustrate how the obtained dependencies may provide expected values across the depth of the alpha-Ti target modified by N ion implantation, we extrapolated them on the N depth concentration distribution computed by MD.

Czech name

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Czech description

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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

—

Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2022

Confidentiality

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

Name of the periodical

Computational Materials Science

ISSN

0927-0256

e-ISSN

1879-0801

Volume of the periodical

211

Issue of the periodical within the volume

111509

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

11

Pages from-to

1-11

UT code for WoS article

000807750900004

EID of the result in the Scopus database

2-s2.0-85130606433