Dissertation > Excellent graduate degree dissertation topics show

Construction of Interatomic Potential for B2-NiAl and Its Simple Application

Author: ZhangZuoLi
Tutor: LiuYanXia
School: Liaoning University
Course: Atomic and Molecular Physics
Keywords: NiAl alloy EAM potential bcc structure Vacancy formation energy
CLC: O562.4
Type: Master's thesis
Year: 2011
Downloads: 37
Quote: 0
Read: Download Dissertation

Abstract


Alloy material has excellent performance, widely used in many other areas of the energy, chemical, metallurgical, and NiAl alloy as a high temperature structural material has broad application prospects, especially in the aerospace industry, but its drawback is that the room temperature ductility Poor, high temperature strength is low, limiting its application to a certain extent. The microscopic mechanism of metal materials performance depends on the composition, structure and alloying elements, from the atomic level to affect the performance of the NiAl alloy by the attention. Interatomic potentials based computer simulation of the atomic and molecular level research material properties, and be able to provide help for the understanding of materials at the atomic level, which also provides a study of the material microstructure method, so you can find the precise description of the interaction of a potential function between atoms is very necessary. This article provides an overview of the main types that apply to the interaction potential between the metal atoms and development, and a brief description of the interatomic interaction potential based computer modeling methods and the development of the Embedded Atom Method (EAM) potential model constructed EAM potential between atoms of Ni, Al, and its type B2 NiAl alloys, and their lattice constants, binding energy, no relaxation vacancy formation energy, experimental data of elastic constants and the anisotropy ratio of the pure metal Ni, Al, and NiAl alloy EAM potential. Constructed in order to test the reliability of the potential binding energy curve as a reference to Rose, are compared to obtain a satisfactory result. This paper the potential function truncating truncation distance of the potential function greater impact the performance of the potential function calculated combination of Ni, Al, and NiAl alloy, Al, and NiAl alloy binding energy with the experimental values ??of well, the binding energy of Ni relative deviation with the experimental value is too large. Ni, Al and NiAl alloy structural stability calculation results show that the Ni and Al fcc (hcp) structure stable than the bcc structure, while the the NiAl alloy bcc structure is more stable than the fcc (hcp) structure, in line with the facts. Calculation of the single vacancy formation energy, Al, and NiAl alloy vacancy formation well with the experimental values ??of Ni, Al and NiAl alloy, Ni value is less than ideal, the binding energy of Ni and the vacancy formation energy with the experimental data Causes of deviation between the calculated results of some theoretical.

Related Dissertations

  1. Lead laser ablation pit modeling and single pulse laser-induced breakdown spectroscopy,TN247
  2. Study of Several Factors Effect on the Construction of Interatomic Potentials,O562.4
  3. Investigations on the Influence of the Chemical Composition on Microdefects in Binary Ni-Al Alloys,TG146.15
  4. The Effects of Multi-component Alloying and Ball-milling on the Microstructures and Hydrogen Storage Properties of Ti-V-Fe Based Hydrogen Storage Alloys,TG139.7
  5. Effect of Vacancy Concentration on Elastic Property in Aluminum under High Pressures,O482.1
  6. Study of High-pressure Behavior of Two Solid Materials(Al2O3、Cu),O521.2
  7. Investigation of Point Defects in Intermetallic Componds by Positron Annihilation,O572.2
  8. A Study of the Influence of Multi-component Alloying on Oxidation Resistance of γ-TiAl Based Alloy,TG132.32
  9. The Properties of Superconductor, Reconstruction and Surface Alloy of Semiconductor Surface,TN304.01
  10. MAEAM Simulation on the Formation and Migration of the Vacancies in BCC Transition Metals,O483
  11. The Characterization and Caculation of Vacancy,TB30
  12. Study of Palstic Deformation Mechanism of Nanocrystalline,TB383.1
  13. The Behavior of Microdefects and 3d Electron in Ni-Based Alloys Studied by Positron Annihilation Spectroscopy,TG111
  14. First-Principle Investigation of Li Diffusion in Copper Thin Film,O484
  15. Linearly polarized pulsed laser fields lithium atom Rydberg transitions population,O562
  16. Alkali Metal Rydberg Atoms in Strong External Fields,O562.3
  17. Studies on Spectra of the Bound and Autoionizing States of the Sm Atom,O562.3
  18. Theoretical Investigation on the Energy Structure of Beryllium-like Atoms,O562.1
  19. The Excited Mechanism of Atom Irradiated by Intense Ultrashort Laser Pulse,O562.4
  20. Theoretical Research on Excitation State of Level Structure and Oscillator Strength for Ni25+ Ion,O562.1
  21. Theoretical Research on the Energy Level and Oscillator Strength for Ga28+ Ion,O562.1

CLC: > Mathematical sciences and chemical > Physics > Molecular physics, atomic physics > Atomic Physics > The role of inter- atomic excitation and ionization
© 2012 www.DissertationTopic.Net  Mobile