VinaR - Repository of the Vinča Nuclear Institute
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrilic)
    • Serbian (Latin)
  • Login
View Item 
  •   Vinar
  • Vinča
  • WoS Import
  • View Item
  •   Vinar
  • Vinča
  • WoS Import
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic

No Thumbnail
Authors
Toprek, Dragan
Belošević-Čavor, Jelena
Koteski, Vasil J.
Article
Metadata
Show full item record
Abstract
First principles calculations were performed in the framework of the density functional theory (DFF) using the Full Potential-Linear Augment Plane Wave method (FP-LAPW) within the generalized gradient approximation (GGA) to predict the structural, electronic, elastic and thermal properties of NiTi2 intermetallic compound. By using the Wien2k all-electron code, calculations of the ground state and electronic properties such as lattice constants, bulk modulus, presure derivative of bulk modulus, total energies and density of states were also included. The elastic constants and mechanical properties such as Poissons ratio, Youngs modulus and shear modulus are estimated from the calculated elastic constants of the single crystal. Through the quasi-harmonic Debye model, the preasure and temperature dependences of the linear expansion coefficient, bulk modulus and heat capacity have been investigated. Finally, the Debye temperature has been estimated from the average sound velocity according... to the predicted polycrystal bulk properties and from the single crystal elastic constants. (C) 2015 Elsevier Ltd. All rights reserved.

Keywords:
Elastic properties / ab initio calculations
Source:
Journal of Physics and Chemistry of Solids, 2015, 85, 197-205
Projects:
  • Physical processes in the synthesis of advanced nanostructured materials (RS-171023)
  • Nuclear physics, methods and application (RS-171018)
  • Investigation of intermetallics and semiconductors and possible application in renewable energy sources (RS-171001)

DOI: 10.1016/j.jpcs.2015.05.019

ISSN: 0022-3697; 1879-2553

WoS: 000358626700029

Scopus: 2-s2.0-84930947476
[ Google Scholar ]
21
19
URI
http://vinar.vin.bg.ac.rs/handle/123456789/678
Collections
  • WoS Import
Institution
Vinča

DSpace software copyright © 2002-2015  DuraSpace
About VinaR - Repository of the Vinča Institute of Nuclear Sciences | Send Feedback

OpenAIRERCUB
 

 

All of DSpaceInstitutionsAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About VinaR - Repository of the Vinča Institute of Nuclear Sciences | Send Feedback

OpenAIRERCUB