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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68407700:21340/22:00358520

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

1879-0801

Svazek periodika

211

Číslo periodika v rámci svazku

111509

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

1-11

Kód UT WoS článku

000807750900004

EID výsledku v databázi Scopus

2-s2.0-85130606433