Number of the records: 1
Bond-order potential study of tantalum
- 1.
SYSNO ASEP 0307359 Document Type K - Proceedings Paper (Czech conf.) R&D Document Type Conference Paper Title Bond-order potential study of tantalum Title Studium tantalu pomocí potenciálů typu bond-order Author(s) Čák, Miroslav (UFM-A)
Mrověc, M. (DE)
Vitek, V. (US)
Šob, Mojmír (UFM-A) RID, ORCIDSource Title Víceúrovňový design pokrokových materiálů: sborník doktorské konference 2007. - Brno : Ústav fyziky materiálů AV ČR, v. v. i, 2007 / Dlouhý I. ; Švejcar J. ; Šob M. ; Strnadel B. - ISBN 978-80-254-0793-6
S. 23-30Number of pages 8 s. Action Víceúrovňový design pokrokových materiálů 2007 Event date 29.11.2007-30.11.2007 VEvent location Ostrava Country CZ - Czech Republic Event type CST Language eng - English Country CZ - Czech Republic Keywords bond-order potentials ; tantalum ; tetragonal deformation Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects IAA1041302 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) OC 147 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GD106/05/H008 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z20410507 - UFM-A (2005-2011) Annotation We present a bond-order potential (BOP) study for the bcc transition metal tantalum. The BOPs are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. The potentials are applied to the calculation of total energy profile along the tetragonal deformation path and gamma-surface of {110} plane. Our results are in a good agreement with the ab initio calculated values which indicates that BOPs are capable to describe properly the bonding in bcc transition metals. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2008
Number of the records: 1