Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic
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 calculationsSource:
Journal of Physics and Chemistry of Solids, 2015, 85, 197-205Funding / projects:
- Physical processes in the synthesis of advanced nanostructured materials (RS-MESTD-Basic Research (BR or ON)-171023)
- Nuclear physics, methods and application (RS-MESTD-Basic Research (BR or ON)-171018)
- Investigation of intermetallics and semiconductors and possible application in renewable energy sources (RS-MESTD-Basic Research (BR or ON)-171001)
DOI: 10.1016/j.jpcs.2015.05.019
ISSN: 0022-3697; 1879-2553
WoS: 000358626700029
Scopus: 2-s2.0-84930947476
Collections
Institution/Community
VinčaTY - JOUR AU - Toprek, Dragan AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. PY - 2015 UR - https://vinar.vin.bg.ac.rs/handle/123456789/678 AB - 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. T2 - Journal of Physics and Chemistry of Solids T1 - Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic VL - 85 SP - 197 EP - 205 DO - 10.1016/j.jpcs.2015.05.019 ER -
@article{ author = "Toprek, Dragan and Belošević-Čavor, Jelena and Koteski, Vasil J.", year = "2015", 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.", journal = "Journal of Physics and Chemistry of Solids", title = "Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic", volume = "85", pages = "197-205", doi = "10.1016/j.jpcs.2015.05.019" }
Toprek, D., Belošević-Čavor, J.,& Koteski, V. J.. (2015). Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic. in Journal of Physics and Chemistry of Solids, 85, 197-205. https://doi.org/10.1016/j.jpcs.2015.05.019
Toprek D, Belošević-Čavor J, Koteski VJ. Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic. in Journal of Physics and Chemistry of Solids. 2015;85:197-205. doi:10.1016/j.jpcs.2015.05.019 .
Toprek, Dragan, Belošević-Čavor, Jelena, Koteski, Vasil J., "Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic" in Journal of Physics and Chemistry of Solids, 85 (2015):197-205, https://doi.org/10.1016/j.jpcs.2015.05.019 . .