Please use this identifier to cite or link to this item:
Title: Thermodynamic Properties of CdSe Crystals Using First Principles Calculations and Experiment
Authors: Nykyruy, L.
Freik, D.
Parashchuk, T.
Volochanska, B.
Никируй, Любомир Іванович
Keywords: First Principles Calculations
Cadmium Selenide
Thermodynamic Properties
Heat Capacity
Issue Date: Aug-2014
Publisher: International Journal of Innovative Research in Computer and Communication Engineering
Citation: International Journal of Innovative Research in Computer and Communication Engineering, 2014, V.2, Iss. 4, 99-104
Abstract: The cluster models have been built for calculation of the geometric and thermodynamic parameters based on the analysis of the crystal and electronic structure of CdSe crystals in the cubic phase. The temperature dependence of formation energy ΔE, formation enthalpy ΔH, Gibbs free energy ΔG, entropy ΔS, specific heat capacity at constant volume C V and constant pressure C P have been defined according to first-principles calculations. Computer calculations of thermodynamic parameters carried out by density functional theory (DFT) and with using the hybrid B3LYP valence base set. Also, in the work have been derived analytical expressions of temperature dependences of the presented thermodynamic parameters, which have been approximated by the first-principles calculation data using mathematical package Maple 14. Theoretically calculated data of specific heat at constant pressure CP compared with the data of calorimetric measurements.
Appears in Collections:Статті та тези (ФТФ)

Files in This Item:
File Description SizeFormat 
IJEIT1412201408_19 (1).pdf425.95 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.