Influence of nitrogen interstitials in alpha-titanium and nitrogen vacancies in 8-titanium nitride on lattice parameters and bulk modulus- computational study
Result 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.
Keywords
Density functional theoryMolecular dynamicsTitaniumPoint defectsLattice parametersBulk modulus
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/68407700:21340/22:00358520
Result on the web
DOI - Digital Object Identifier
Alternative languages
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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Classification
Type
Jimp - 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.)
Result continuities
Project
—
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
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
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Condensed matter physics (including formerly solid state physics, supercond.)
Year of implementation
2022