Wang Chong-Yu

Effect of element Re on the grain boundary cohesion of α-Fe

The effect of Re segregation on the α-Fe Σ5 [001] (010) grain boundary (GB) is investigated by using a software called DMol and discrete variational method (DVM). Based on the Rice–Wang model, the calculated segregation energy and defect formation energy show that Re is a strong cohesive enhancer. We also calculated the interatomic energy (IE) and bond order (BO) of several atomic pairs to investigate the mechanism of the cohesive effect of Re microscopically and locally. The results show that IEs of atomic pairs formed by those atoms which cross the plane of GB are strengthened due to the segregation of Re, while the BOs of the corresponding pairs are slightly decreased. This discrepancy demonstrates that IE which contains the Hamiltonian of interaction between atoms is a good quantity to describe the bonding strength. The analysis suggests that the electronic effect between atomic pair which comes directly from Hamiltonian is the key factor. The charge density is also presented and the result indicates that the bonding strength between the Fe atoms on the GB is enhanced due to the segregation of Re, which is consistent with the analysis of IE.

Dislocation formation and twinning from the crack tip in Ni3Al: molecular dynamics simulations

The mechanism of low-temperature deformation in a fracture process of L1(2) Ni(3)Al is studied by molecular dynamic simulations. Owing to the unstable stacking energy, the [0 (1) over bar1] superdislocation is dissociated into partial dislocations separated by a stacking fault. The simulation results show that when the crack speed is larger than a critical speed, the Shockley partial dislocations will break forth from both the crack tip and the vicinity of the crack tip; subsequently the super intrinsic stacking faults are formed in adjacent {111} planes, meanwhile the super extrinsic stacking faults and twinning also occur. Our simulation results suggest that at low temperatures the ductile fracture in L1(2) Ni(3)Al is accompanied by twinning, which is produced by super-intrinsic stacking faults formed in adjacent {111} planes.

Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

Local density functional is investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[h]-derived phase).

Atomistic simulation of kink structure on edge dislocation in bcc iron

Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 〈111〉{011} and 1/2 〈111〉{112} edge dislocations (EDs) in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 〈111〉{011} and 1/2 〈111〉{112} EDs are calculated, the formation energies are 0.05eV and 0.04eV, and widths are 6.02b and 6.51b, respectively (b is the magnitude of the Burgers vector). The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.

Effects of alloying Re and Ru in the edge-dislocation core of the Ni/Ni3Al interface

Investigations of alloying Re and Ru in the [110](001) dislocation core of the Ni/Ni(3)Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements can stabilize the [110](001) dislocation core. In the dislocation core region, Re and Ru prefer to substitute for Ni on the site in the gamma-phase. Re is easier to segregate into the dislocation core region as compared with Ru; it especially prefers to substitute for Ni on the gamma-(Ni)1 site.

Investigation of ultra-thin ferromagnetic films with a simple cubic lattice

Using Greens function method, we investigate ferromagnetic films with a simple cubic lattice containing up to ten monolayers. The Hamiltonian includes the Heisenberg exchange term, surface anisotropy (SA) and dipole interaction (DI). We calculate the magnetization as a function of temperature and film thickness and we analyse the behaviour of spin canting. The result is in agreement with experiments. We calculate phase diagrams of SA versus DI to show the conditions under which spontaneous magnetization can occur. As a special case, we discuss the Heisenberg model without SA and DI.

Phonon spectrum and related thermodynamic properties of microcrack in bcc-Fe

The phonon spectrum and the related thermodynamic properties of microcracks in bcc-Fe are studied with the recursion method by using the Finnis–Sinclair (F–S) N-body potential. The initial configuration of the microcracks is established from an anisotropic linear elastic solution and relaxed to an equilibrium by molecular dynamics method. It is shown that the local vibrational density of states of the atoms near a crack tip is considerably different from the bulk phonon spectrum, which is closely associated with the local stress field around the crack tip; meanwhile, the local vibrational energies of atoms near the crack tip are higher than those of atoms in a perfect crystal. These results imply that the crack tip zone is in a complex stress state and closely related to the structure evolution of cracks. It is also found that the phonon excitation is a kind of local effect induced by microcracks. In addition, the microcrack system has a higher vibrational entropy, which reflects the character of phonon spectrum related to the stress field induced by cracks.

Finite element analysis of stress and strain distributions in InAs/GaAs quantum dots

In this paper, we perform systematic calculations of the stress and strain distributions in InAs/GaAs truncated pyramidal quantum dots (QDs) with different wetting layer (WL) thickness, using the finite element method (FEM). The stresses and strains are concentrated at the boundaries of the WL and QDs, are reduced gradually from the boundaries to the interior, and tend to a uniform state for the positions away from the boundaries. The maximal strain energy density occurs at the vicinity of the interface between the WL and the substrate. The stresses, strains and released strain energy are reduced gradually with increasing WL thickness. The above results show that a critical WL thickness may exist, and the stress and strain distributions can make the growth of QDs a growth of strained three-dimensional island when the WL thickness is above the critical value, and FEM can be applied to investigate such nanosystems, QDs, and the relevant results are supported by the experiments.

Magnetization of Coupled Ultrathin Ferromagnetic Films

The magnetization of coupled ferromagnetic films is calculated by Greens function method. The coupling can either be ferromagnetic or antiferromagnetic. For the latter case, a concept of pseudo-spin is suggested to make calculation possible. A pseudo-spin is actually an anti-spin with its properties being analogue to other known anti-particles such as a hole. The decreasing of Curie point as the coupling strength decays is computed. It is noted that with the same strength, antiferromagnetic coupling has higher Curie point than ferromagnetic coupling.

Interface Electronic Structure of Ge/ZnSe( 111)

Using linear muffin-tin orbitals method with atomic sphere approximation, the interface electronic structure of Ge/ZnSe(111) has been studied. The density of states, local density of states as well as local partial density of states are presented. The interface electronic structure and the interaction characteristics between interface atoms are analyzed. The results show a significant effect of the interface atomic arrangement on the electronic structures.