Tetra-elastic
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884045" target="_blank" >RIV/60076658:12520/12:43884045 - isvavai.cz</a>
Result on the web
<a href="http://auc.cz/software/index2.htm#Tetra-elastic" target="_blank" >http://auc.cz/software/index2.htm#Tetra-elastic</a>
DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Tetra-elastic
Original language description
A new package for calculating the elastic constants of tetragonal structure is released. The package called tetra-elastic. The formalism of calculating the tetra-elastic constants is described in details. The package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. Several tetragonal structure compounds were used to test the new package. We found that the calculated elastic constantsusing the new package show better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative of polynomial fit of energy vs strains at zero strain , used to calculate the tetragonal elastic constants.
Czech name
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Czech description
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Classification
Type
R - Software
CEP classification
BA - General mathematics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Internal product ID
Tetra-elastic
Technical parameters
Michal Macho, DiS., Jihočeská univerzita v Českých Budějovicích, Škola komplexních systémů, Zámek 136, 373 33 Nové Hrady, macho@frov.jcu.cz
Economical parameters
Úspora člověkohodin práce
Owner IČO
60076658
Owner name
Jihočeská univerzita v Českých Budějovicích, Fakulta rybářství a ochrany vod