Suitable Choice of Exchange-Correlation Functional for Optimization of Interatomic Potential on the Nitrogen Ion Implantation into α- titanium Matrix
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F20%3A00344703" target="_blank" >RIV/68407700:21220/20:00344703 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21340/20:00344703
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Suitable Choice of Exchange-Correlation Functional for Optimization of Interatomic Potential on the Nitrogen Ion Implantation into α- titanium Matrix
Original language description
Ion implantation processes can be advantageously simulated by molecular dynamics (MD) approach. To have successful predictions for the system of N implantation into the α-Ti matrix, a good approximation of interatomic potential is necessary. We provide the first step for optimization of modified embedded-atom method (MEAM) potential, whose parametrization is based on density functional theory (DFT) calculations. We discuss the most suitable choice of exchange-correlation functional. To do so, the predictions of lattice parameters and bulk modulus of titanium (α-Ti) and titanium nitride (δ-TiN) are compared with experimental reference data. For α-Ti, the best agreement between theoretical and experimental results is achieved by the revised Perdew-Burke-Ernzerhof (rPBE) functional. In case of δ-TiN, the lattice parameters were most precisely reproduced by PW91 or PBE, while the bulk modulus by LDA-CA-PZ.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Sborník příspěvků 9. Studentské vědecké konference fyziky pevných látek a materiálů
ISBN
978-80-01-06799-4
ISSN
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e-ISSN
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Number of pages
5
Pages from-to
78-82
Publisher name
České vysoké učení technické v Praze
Place of publication
Praha
Event location
Praha
Event date
Oct 6, 2020
Type of event by nationality
CST - Celostátní akce
UT code for WoS article
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