Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy: molecular dynamic simulations

The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and Ni₃Al, the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation. The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γ' interface and Ni₃Al and H impurity on the glide plane can obstruct the glide of misfit dislocation, which is beneficial to improving the mechanical properties of Ni based superalloys.     

Energetics and electronic structure of refractory elements in the dislocation of NiAl

Using DMol and the discrete variational method within the framework of the density functional theory,we study the alloying effects of Nb,Ti,and V in the [100](010) edge dislocation core of NiAl.We find that when Nb(Ti,V) is substituted for Al in the center-Al,the binding energy of the system reduces 3.00 eV(2.98 eV,2.66 eV).When Nb(Ti,V) is substituted for Ni in the center-Ni,the binding energy of the system reduces only 0.47 eV(0.16 eV,0.09 eV).This shows that Nb(Ti,V) exhibits a strong Al site preference,which agrees with the experimental and other theoretical results.The analyses of the charge distribution,the interatomic energy and the partial density of states show that some charge accumulations appear between the impurity atom and Ni atoms,and the strong bonding states are formed between impurity atom and neighbouring host atoms due mainly to the hybridization of 4d5s(3d4s) orbitals of impurity atoms and 3d4s4p orbitals of host Ni atoms.The impurity induces a strong pinning effect on the [100](010) edge dislocation motion in NiAl,which is related to the mechanical properties of the NiAl alloy.     

Modification of the Peierls–Nabarro model for misfit dislocation

For a misfit dislocation, the balance equations satisfied by the displacement fields are modified, and an extra term proportional to the second-order derivative appears in the resulting misfit equation compared with the equation derived by Yao et al. This second-order derivative describes the lattice discreteness effect that arises from the surface effect. The core structure of a misfit dislocation and the change in interfacial spacing that it induces are investigated theoretically in the framework of an improved Peierls–Nabarro equation in which the effect of discreteness is fully taken into account. As an application, the structure of the misfit dislocation for a honeycomb structure in a two-dimensional heterostructure is presented.     

Morphologies of epitaxial islands on a lattice-misfitted substrate

Under certain growth conditions for systems with a film/substrate lattice misfit, the deposited material is known to aggregate into island-like shapes. We have obtained an analytical expression of the total free energy, which consists of strain energy, surface energy and interfacial energy of a coherent island/substrate system, and the change of equilibrium aspect ratio versus the volume of the island and the misfit of lattices in the system, which provides a broad perspective on island behaviour. These then were used to study the equilibrium shapes of the system. The results show that in order to minimize the total free energy, a coherent island will have a particular height-to-width aspect ratio, called equilibrium aspect ratio, that is a function of the island volume and misfit. The aspect ratio is increased with increasing island volume at a fixed misfit, and with increasing misfit strain between the island and substrate at a fixed island volume. Moreover, the effect of misfit dislocation on the equilibrium shape of the island is also examined. The results obtained are in good agreement with experiment of observations and thus can serve as a basis for interpreting the experiments.     

Effect of misfit strain on the electrocaloric effect of polydomain epitaxial ferroelectric thin films

The effect of misfit strain on the electrocaloric effect in polydomain epitaxial BaTiO 3 thin films at room temperature is investigated using the Ginzburg-Landau-Devonshire thermodynamic theory. Numerical calculations indicate that the misfit strain has a large impact on the ferroelectric polarization states and the electrocaloric effect. Most importantly, the electrocaloric effect in the polydomain ca 1 /ca 2 /ca 1 /ca 2 phase is much larger than that in the monodomain c phase and the other polydomain phases. Consequently, a large electrocaloric effect can be obtained by carefully controlling the misfit strain, which may provide potential applications in refrigeration devices.     

The ternary Ni–Al–Co embedded-atom-method potential for γ/γ Ni-based single-crystal superalloys: Construction and application

An Ni–Al–Co system embedded-atom-method potential is constructed for the γ(Ni)/γ(Ni3Al) superalloy based on experiments and first-principles calculations. The stacking fault energies(SFEs) of the Ni(Co, Al) random solid solutions are calculated as a function of the concentrations of Co and Al. The calculated SFEs decrease with increasing concentrations of Co and Al, which is consistent with the experimental results. The embedding energy term in the present potential has an important influence on the SFEs of the random solid solutions. The cross-slip processes of a screw dislocation in homogenous Ni(Co) solid solutions are simulated using the present potential and the nudged elastic band method. The cross-slip activation energies increase with increasing Co concentration, which implies that the creep resistance of γ(Ni)may be improved by the addition of Co.     

Screening influence on the Stark effect of impurity states in strained wurtzite GaN/AlxGa1-xN heterojunctions under pressure

The screening effect of the random-phase-approximation on the states of shallow donor impurities in free strained wurtzite GaN/Al x Ga 1 x N heterojunctions under hydrostatic pressure and an external electric field is investigated by using a variational method and a simplified coherent potential approximation.The variations of Stark energy shift with electric field,impurity position,Al component and areal electron density are discussed.Our results show that the screening dramatically reduces both the blue and red shifts as well as the binding energies of impurity states.For a given impurity position,the change in binding energy is more sensitive to the increase in hydrostatic pressure in the presence of the screening effect than that in the absence of the screening effect.The weakening of the blue and red shifts,induced by the screening effect,strengthens gradually with the increase of electric field.Furthermore,the screening effect weakens the mixture crystal effect,thereby influencing the Stark effect.The screening effect strengthens the influence of energy band bending on binding energy due to the areal electron density.     

Simultaneous guidance of electromagnetic and elastic waves via glide symmetry phoxonic crystal waveguides

A phoxonic crystal waveguide with the glide symmetry is designed, in which both electromagnetic and elastic waves can propagate along the glide plane at the same time. Due to the glide symmetry, the bands of the phoxonic crystal supercell degenerate in pairs at the boundary of the Brillouin zone. This is the so-called band-sticking effect and it causes the appearance of gapless guided-modes. By adjusting the magnitude of the glide dislocation the edge bandgaps, the bandgap of the guided-modes at...     

Effect 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/Ni3Al 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 γ-phase.Re is easier to segregate into the dislocation core region as compared with Ru;it especially prefers to substitute for Ni on the γ-(Ni)1 site.     

Effects of twin and stacking faults on the deformation behaviors of Al nanowires under tension loading

The effects of twin spacing and temperature on the deformation behavior of nanotwinned Al under tensile loading are investigated using a molecular dynamic(MD) simulation method.The result shows that the yield strength of nanotwinned Al decreases with the increase of twin spacing,which is related to the repulsive force between twin boundary and the dislocation.The result also shows that there is no strain-hardening at the yield point.On the contrary,the stress is raised by strain hardening in the plastic stage.In addition,we also investigate the effects of stacking fault thickness and temperature on the yield strength of the Al nanowire.The simulation results indicate that the stacking fault may strengthen the Al nanowire when the thickness of the stacking fault is below a critical value.     

Dislocation energy and calculation from Peierls stress： a rigorous the lattice theory

In the classical Peierls--Nabarro (P-N) theory of dislocation, there is a long-standing contradiction that the stable configuration of dislocation has maximum energy rather than minimum energy. In this paper, the dislocation energy is calculated rigorously in the context of the full lattice theory. It is found that besides the misfit energy considered in the classical P-N theory, there is an extra elastic strain energy that is also associated with the discreteness of lattice. The contradiction can be automatically removed provided that the elastic strain energy associated with the discreteness is taken into account. This elastic strain energy is very important because its magnitude is larger than the misfit energy, its sign is opposite to the misfit energy. Since the elastic strain energy and misfit energy associated with discreteness cancel each other, and the width of dislocation becomes wide in the lattice theory, the Peierls energy, which measures the height of the effective potential barrier, becomes much smaller than that given in the classical P-N theory. The results calculated here agree with experimental data. Furthermore, based on the results obtained, a useful formula of the Peierls stress is proposed to fully include the discreteness effects.     

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

First-principles calculations based on the density functional theory(DFT) and ultra-soft pseudopotential are employed to study the atomic configuration and charge density of impurity P in Ni Al Σ5 grain boundary(GB). The negative segregation energy of a P atom proves that a P atom can easily segregate in the Ni Al GB. The atomic configuration and formation energy of the P atom in the Ni Al GB demonstrate that the P atom tends to occupy an interstitial site or substitute a Al atom depending on the Ni/Al atoms ratio. The P atom is preferable to staying in the Ni-rich environment in the Ni Al GB forming P–Ni bonds. Both of the charge density and the deformation charge imply that a P atom is more likely to bond with Ni atoms rather than with Al atoms. The density of states further exhibits the interactions between P atom and Ni atom, and the orbital electrons of P, Ni and Al atoms all contribute to P–Ni bonds in the Ni Al GB. It is worth noting that the P–Ni covalent bonds might embrittle the Ni Al GB and weakens the plasticity of the Ni Al intermetallics.     

Numerical model of multilayer organic light-emitting devices

A numerical model of multilayer organic light-emitting devices is presented in this article. This model is based on the drift-diffusion equations which include charge injection, transport, space charge effects, trapping, heterojunction interface and recombination process. The device structure in the simulation is ITO/CuPc (20 nm)/NPD (40 nm)/Alq3 (60 nm)/LiF/Al. There are two heterojunctions which should be dealt with in the simulation. The I--V characteristics, carrier distribution and recombination rate of a device are calculated. The simulation results and measured data are in good agreement.     

Influence of high pulsed magnetic field on tensile properties of TC4 alloy

The tensile tests of TC4 alloy are carried on electronic universal testing machine in the synchronous presence of high pulsed magnetic field(HPMF) parallel to the axial direction.The effects of magnetic induction intensity(5 = 0,1 T,3 T,and 5 T) on elongation(5) of TC4 alloy are investigated.At 3 T,the elongation arrives at a maximum value of12.41%,which is enhanced by 23.98%in comparison with that of initial sample.The elongation curve shows that 3 T is a critical point.With B increasing,the volume fraction of α phase is enhanced from 49.7%to 55.9%,which demonstrates that the HPMF can induce the phase transformation from β phase to α phase.Furthermore,the magnetic field not only promotes the orientation preference of crystal plane along the slipping direction,but also has the effect on increasing the dislocation density.The dislocation density increases with the enhancement of magnetic induction intensity and the 3-T parameter is ascertained as a turning point from increase to decrease tendency.When B is larger than 3 T,the dislocation density decreases with the enhancement of B.The influence of magnetic field is analyzed on the basis of magneto-plasticity effect.The high magnetic field will enhance the dislocation strain energy and promote the state conversion of radical pair generated between the dislocation and obstacles from singlet into triplet state,in which is analyzed the phenomenon that the dislocation density is at an utmost with B = 3 T.Finally,the inevitability of optimized 3-T parameter is further discussed on a quantum scale.     

Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary:From perspectives of stress and energy

In this paper, we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiAl grain boundary(GB). According to "energy", the segregation of P atom in NiAlΣ5 GB reduces the cleavage energy and embrittlement potential, demonstrating that P impurity embrittles NiAlΣ5 GB. The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiAlΣ5 GB. It is demonstrated that the maximum ideal tensile strength of NiAlΣ5 GB with P atom segregation is 144.5 GPa, which is lower than that of the pure NiAlΣ5 GB(164.7 GPa). It is indicated that the segregation of P weakens the theoretical strength of NiAlΣ5 GB.The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking. Moreover, P is identified to weaken the interactions between Al–Al bonds and enhance Ni–Ni bonds.     

First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies,strength, and ductility of Ni

We analyze the influences of interstitial atoms on the generalized stacking fault energy （GSFE）, strength, and ductility of Ni by first-principles calculations. Surface energies and GSFE curves are calculated for the （112） （111） and / 101） （ 1 1 1） systems. Because of the anisotropy of the single crystal, the addition of interstitials tends to promote the strength of Ni by slipping along the （10T） direction while facilitating plastic deformation by slipping along the （115） direction. There is a different impact on the mechanical behavior of Ni when the interstitials are located in the slip plane. The evaluation of the Rice criterion reveals that the addition of the interstitials H and O increases the brittleness in Ni and promotes the probability of cleavage fracture, while the addition of S and N tends to increase the ductility. Besides, P, H, and S have a negligible effect on the deformation tendency in Ni, while the tendency of partial dislocation is more prominent with the addition of N and O. The addition of interstitial atoms tends to increase the high-energy barrier γmax, thereby the second partial resulting from the dislocation tends to reside and move on to the next layer.     

Strain Rate Sensitivities of Face-Centred-Cubic Metals Using Molecular Dynamics Simulation

We use dislocation theory and molecular dynamics （MD） simulations to investigate the effect of atom properties on the macroscopic strain rate sensitivity of f cc metals. A method to analyse such effect is proposed. The stress dependence of dislocation velocity is identified as the key of such study and is obtained via 2-D MD simulations on the motion of an individual dislocation in an fcc metal. Combining the simulation results with Orowan＇s relationship, it is concluded that strain rate sensitivities of fcc metals are mainly dependent on their atomic mass rather than the interatomic potential. The order of strain rate sensitivities of five fcc metals obtained by analysing is consistent with the experimental results available.     

Screening of Local Magnetic Moment by Electrons of Disordered Graphene

Based on the Anderson impurity model and self-consistent approach, we investigate the condition for the screening of a local magnetic moment by electrons in graphene and the influence of the moment on electronic properties of the system. The results of numerical calculations carried out on a finite sheet of graphene show that when the Fermi energy is above the single occupancy energy and below the double occupancy energy of the local impurity, a magnetic state is possible. A phase diagram in a parameter space spanned by the Coulomb energy U and the Fermi energy is obtained to distinguish the parameter regions for the magnetic and nonmagnetic states of the impurity. We find that the combined effect of the impurity and finite size effect results in a large charge density near the edges of the finite graphene sheet. The density of states exhibits a peak at the Dirac point which is caused by the appearance of the edge states localized at the zigzag edges of the sheet.     

C-H complex defects and their influence in ZnO single crystal

Infrared absorption local vibration mode(LVM) spectroscopy is used to study hydrogen related defects in n-type ZnO single crystal grown by a closed chemical vapor transport(CVT) method under Zn-rich growth conditions, in which carbon is used as a transport agent. Two C–H complex related absorption peaks at 2850 cm-1and 2919 cm-1 are detected in the sample. The formation of the C–H complex implies an effect of carbon donor passivation and formation suppression of H donor in ZnO. The influence of the complex defects on the electrical property of the CVT-ZnO is discussed based on Hall measurement results and residual impurity analysis.     

Effect of nickel segregation on CuΣ9 grain boundary undergone shear deformations

Impurity segregation at grain boundary(GB) can significantly affect the mechanical behaviors of polycrystalline metal. The effect of nickel impurity segregated at Cu GB on the deformation mechanism relating to loading direction is comprehensively studied by atomic simulation. The atomic structures and shear responses of Cu Σ9(114) 110 and Σ9(221) 110 symmetrical tilt grain boundary with different quantities of nickel segregation are analyzed. The results show that multiple accommodative evolutions involving GB gliding, GB shear-coupling migration, and dislocation gliding can be at play, where for the 2ˉ21ˉ shear of Σ9(114) 110 the segregated GBs tend to maintain their initial configurations and a segregated GB with a higher impurity concentration is more inclined to be a dislocation emission source while maintaining the high mechanical strength undergone plastic deformation for the 11ˉ4ˉ shear of Σ9(221) 110. It is found that the nickel segregated GB exerts a cohesion enhancement effect on Cu under deformation: strong nickel segregation increases the work of separation of GB, which is proved by the first-principles calculations.