Dissertation > Excellent graduate degree dissertation topics show

The Calculations Research of the Thermodynamic Properties of Iron Selenide and Iron Telluride

Author: LiZuoZuo
Tutor: LiuYong
School: Yanshan University
Course: Condensed Matter Physics
Keywords: Elastic constants Density functional theory Generalized gradient approximation Quasi-harmonic Debye model Thermodynamic properties
CLC: O482.2
Type: Master's thesis
Year: 2011
Downloads: 60
Quote: 0
Read: Download Dissertation

Abstract


The elastic constants are very important physical quantities to crystal materials. They provide an accurate theoretical estimate for other mechanical properties of materials. The other elastic properties of materials, such as bulk modulus, shear modulus, Young’s modulus and Poisson ratio, are important to the mechanical properties. It is important for the study of the mechanical properties of the materials, such as metal, fiber optic, semiconductor and so on. The thermodynamic properties are the basis of solid science and industrial applications and their study is important to extend our knowledge on their specific behavior when they undergo severe constraints of high-pressure and high temperature environments. The elastic constant and thermodynamic properties of tetragonal FeSe and FeTe were studied based on the present situation and the background were analyzed.Firstly, using the full potential linear augmented plane wave (FPLAPW) and the generalized gradient approximation (GGA) based on the density functional theory, with the theory of elasticity, the elastic constants and elastic moduli of tetragonal FeSe and FeTe at T=0 and P=0 are analyzed and predicted.Secondly, using the quasi-harmonic Debye model in which the phononic effects are considered and the GIBBS software, from the calculated E-V data at T=0 and P=0, the dependences of the volume, the bulk modulus, the thermal expansion, the Debye temperature and the heat capacity for FeSe and FeTe are obtained and the results were discussed. We find that the bulk modulus and the Debye temperatures increase with increasing pressure and decrease with increasing temperature. The heat capacity and the thermal expansion coefficient decrease with increasing pressure and increase to a constant with increasing temperature.

Related Dissertations

  1. Quinoline ring substituted camptothecin QSAR Studies,R914
  2. WC / graphene composite electronic structure and electron transport properties,O613.71
  3. Density Functional Theory Calculation on Principle Vitamin Eliminating Free Radicals,TS201
  4. A Density Functional Theory Study for Wn C0,± （n=1-6） Clusters,O641.1
  5. A Study for Structure and Properties of OsnN0, ± （n=1-6） Clusters,O641.1
  6. Influence of Doping Effect on Zinc Oxide by First Principles Studies,O614.241
  7. Theoretical Study on Three Miportant Reactions Catalyzed by Nano-Gold Catalysts,O643.32
  8. Structure and Charge Transfer Property of Star-shaped Molecule: the Density Functional Theory Study,O641.4
  9. Syntheses, Structures and Properties of Conjugated Molecules Based on Sulfur-Rich Heterocycles,O641.4
  10. First-principles Study on Magnetic and Optical Properties of Rutile TiO2,O614.411
  11. Ⅳ element oxides and V -doped Si-Ge-N intermediate band-gap structure and optical properties of materials theory,O472.3
  12. Electronic Structure and Characteristics of Bent Graphene,O469
  13. The Theoretical Prediction of Isomers and Infrared Spectrum of Interstellar Molecule SiC4H,O561.3
  14. Multi-Field Coupling Thermodynamic Characteristics Analysis of a High Temperature Gaseous Fuel Flow Rate Control Valve,V231.1
  15. Theoretical Study of Electronic Structures and Redox Properties of Polyoxovanadates,O641.1
  16. Study on Half-metallic Ferromagnetism of ZKCa (Z= Ge, Sn) and Interface CrSb/NaCl,O482.523
  17. Optical Properties Study of Semiconductors AlBi and LiCdX(X=N,P,As),O472.3
  18. Magnetism and Electronic Structure of Transition Metal Doped Semiconductor ZnTe,O472.5
  19. GIPAW Calculation of EPR G Tensor of Paramagnetic Molecule,O482.531
  20. Geometrical and Electronic Structures of Transition Metal Carbide Clusters: A Density Functional Study,O469
  21. The Evolution of Geometric and Electronic Structures of Small [Tin-mH2]x（n=2～7, m=1～21, x=-1, 0, 1） Clusters,O469

CLC: > Mathematical sciences and chemical > Physics > Solid State Physics > Solid nature of the > Thermal properties
© 2012 www.DissertationTopic.Net  Mobile