Papers by Keyword: First Principle

Abstract: High strength, low density, and excellent corrosion resistance are the main properties that make titanium attractive for a variety of applications. The phase structures and phase transitions of titanium, which are of tremendous scientific and technological interest, have attracted a great deal of attention for many years. In addition to hexagonal close packed α-Ti, high temperature phase β-Ti with body-centered cubic structure and ω-Ti with the hexagonal structure of high-pressure phase, the face-centered cubic structure, which is not in the P-T diagram of titanium, is observed in ultrathin films. In the present paper, the Ti films prepared by magnetron sputtering on MgO(111) single crystal substrate were investigated by means of X-Ray Diffraction (XRD) and High-Resolution Transmission Electron Microscope (HRTEM). The results showed that the Ti films grow epitaxial with a face centered cubic (fcc) structure even the thickness is up to about 50nm. With the thickness increases, the Ti films transformed to hexagonal close packed (hcp) structure and showed an epitaxial growth along (002)_hcp-Ti direction. The results show that the onset thickness of fcc-hcp structure transformation is 50-100nm. The temperature and power of sputter affect the formation of fcc-Ti.

Abstract: Numerous materials characteristic including yttrium iron garnet (YIG) are directly dependent on its crystal structure; phase diversity. However, only a few examination of energy and its mechanism at atomistic scales was reported. In this article, a density functional theory (DFT) based calculations have been carried out to study electronic properties of cubic Y₃Fe₅O₁₂ (YIG) at its known active sites; (0,0,4), (2,2,4) and (2,2,4). The density of state (DOS) these sites were presented at-19 eV to-14 eV for lower valance band and-6 eV to 0 for upper valance band. Both (0,0,4) and (0,2,4) planes shows highest possibility of cation substitution since the energy substitution are the lowest (~40 KeV). (2,2,4) plane composed of O-O interaction in which would contribute to the oxygen vacancy.

Abstract: With the extended applications of hexagonal silicon carbide (h-SiC) in the various fields, particularly in the application of the electronic devices, more and more attentions have been focused on the micro structures as well as their physical properties of h-SiC surface. In this study, we have performed the first principal calculations to compare the formation energies of four typical defects (Vc, Vsi, C_I and Si_I) on the 4H-SiC (0001) surface as well as in the interior layers. Due to the surface reconstruction and the reduced lattice constrain, the optimized structures of the defects on/near the 4H-SiC (0001) surface are quite different from the ones in the deeper layers. The distinguished formation energies as function of chemical potential indicate that we may control the defects concentrations in different layers by tuning the environmental conditions. This theoretical work provides a significant understanding to the formation mechanism of the point defects on the 4H-SiC surface, and paves a way to the modification of the SiC surface via electron irradiation or ion implantation with micro-defects introduced.

Abstract: In this study, equilibrium lattice parameters, heat of formation and cohesive energy of four kinds of typical phases with different structure intermetallic compound in Al-Cu-Mg alloy were investigated by first-principles calculations based on density functional theory via CASTEP software. The calculation results are analyzed and show that ternary strengthening phase Al₂CuMg generated first when Mg content is higher, while binary strengthening phase Al₂Cu or Al₃Cu₂ first generated and more stable when Mg content is low in Al-Cu-Mg alloy which indicates that element Cu and Al alloying capacity significantly higher than that of Mg and Al element.

Abstract: The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.