Calculation of thermodynamic properties of AIII nitrides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F06%3A00016910" target="_blank" >RIV/60461373:22310/06:00016910 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22310/06:00016999
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
Calculation of thermodynamic properties of AIII nitrides
Original language description
The enthalpies of formation of three AIII nitrides, AlN, GaN, and InN with wurtzite-type structure, were assessed using an ab initio density functional theory approach. A full-potential LAPW method within the generalized gradient approximation implemented in the WIEN2k package was employed to obtain the total cohesive energies of AIIIN, the corresponding metallic elements and the N2 molecule. Furthermore, the entropies and specific heats at T = 298:15K were obtained from an analysis of the low temperature heat capacity data using a Debye-Einstein model. The total energies and the integrated low-temperature heat capacities were eventually combined to evaluate the resulting heats of formation of AIIIN at T = 298:15 K.
Czech name
Výpočet termodynamických vlastností nitridů prvků AIII
Czech description
Výpočet termodynamických vlastností nitridů prvků AIII

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)