First principles study of interactions of oxygen–carbon–vacancy in bcc Fe

Behaviors of C or O in bcc Fe and interactions of C–O and oxygen–carbon–vacancy(O–C–□) are investigated by first principles calculations. Octahedral interstitial site is the most stable position for an O atom in bcc Fe. The migration energy of an O atom in bcc Fe is 0.46 eV. The strength of O–Fe(1 nn) bond(0.32) is slightly greater than that of Fe–Fe metallic bond(0.26). Repulsive interactions of C–C, O–O, and C–O exist in bcc Fe. When the concentration of FIA(FIA refers to C or O) is relatively high, a vacancy can attract four FIAs and form stable FIAs–□ complex.     

Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study

We investigated the effect of grain boundary structures on the trapping strength of He_N(N is the number of helium atoms) defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The He_N defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the He _N defect increases with the defect size. Moreover, the binding strength of the He_N defect to the Σ3(12)[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.     

Covering Rules and Nearest Neighbour Configurations of the Dodecagonal Quasiperiodic Structure

A dodecagonal quasiperiodic structure can be generated by duster covering and the quasilattice is described in terms of the quasi-unit cell. We study the structural properties of the two-dimensional dodecagonal quasilattice in the covering scheme. The pair covering rules and the nearest neighbour configurations are determined. It is shown that the dodecagonal structure is more complicated than those of decagonal and octagonal quasilattices.     

Formation energies and electronic structures of native point defects in potassium dihydrogen phosphate

The formation energies and the equilibrium concentration of vacancies,interstitial H,K,P,O and antisite structural defects with P and K in KH 2 PO 4 (KDP) crystals are investigated by ab initio total-energy calculations.The formation energy of interstitial H is calculated to be about 2.06 eV and we suggest that it may be the dominant defect in KDP crystal.The formation energy of an O vacancy (5.25 eV) is much higher than that of interstitial O (0.60 eV).Optical absorption centres can be induced by defects of O vacancies,interstitial O and interstitial H.We suggest that these defects may be responsible for the lowering of the damage threshold of the KDP.A K vacancy defect may increase the ionic conductivity and therefore the laser-induced damage threshold decreases.     

Effects of helium irradiation dose and temperature on the damage evolution of Ti_3SiC_2 ceramic

The effects of 400 keV helium ion irradiation dose and temperature on the microstructure of the Ti_3SiC_2 ceramic were systematically investigated by grazing incidence x-ray diffraction, scanning electron microscopy, and transmission electron microscopy.The helium irradiation experiments were performed at both room temperature(RT) and 500℃ with a fluence up to 2.0 × 10~(17) He~+/cm~2 that resulted in a maximum damage of 9.6 displacements per atom.Our results demonstrate that He irradiations produce a large number of nanometer defects in Ti_3SiC_2 lattice and then cause the dissociation of Ti_3SiC_2 to TiC nano-grains with the increasing He fluence.Irradiation induced cell volume swelling of Ti_3SiC_2 at RT is slightly higher than that at 500℃, suggesting that Ti_3SiC_2 is more suitable for use in a high temperature environment.The temperature dependence of cell parameter evolution and the aggregation of He bubbles in Ti_3SiC_2 are different from those in Ti_3AlC_2.The formation of defects and He bubbles at the projected depth would induce the degradation of mechanical performance.     

Binding energies of impurity states in strained wurtzite GaN/Al_xGa_(1-x)N heterojunctions with finitely thick potential barriers

Ground state binding energies of donor impurities in a strained wurtzite GaN/AlxGal_xN heterojunction with a po- tential barrier of finite thickness are investigated using a variational approach combined with a numerical computation. The built-in electric field due to the spontaneous and piezoelectric polarization, the strain modification due to the lattice mismatch near the interfaces, and the effects of ternary mixed crystals are all taken into account. It is found that the binding energies by using numerical wave functions are obviously greater than those by using variational wave functions when impurities are located in the channel near the interface of a heterojunction. Nevertheless, the binding energies using the former functions are obviously less than using the later functions when impurities are located in the channel far from an interface. The difference between our numerical method and the previous variational method is huge, showing that the former should be adopted in further work for the relevant problems. The binding energies each as a function of hydrostatic pressure are also calculated. But the change is unobvious in comparison with that obtained by the variational method.     

Paraconductivity study in ErBa_2Cu_(3-x)M_xO_(7-δ)(M=Zn,Fe) superconductors

We report here the paraconductivity of ErBa_2Cu_(3-x)M_xO_(7-δ)(M=Zn, Fe) superconductors.The logarithmic plots of excess conductivityσand reduced temperatureCreveal two different exponents corresponding to crossover temperature as a result of shifting the order parameter from 2 to 3.The first exponent in the normal field region is close to1,in which the order parameter dimensionality(OPD)is 2.The second exponent in the critical field region is close to 0.5,in which the OPD is 3.The coherence length,interlayer coupling,interlayer separation and carrier concentration decrease with increasing doping content,and their values for Fe samples are different from those of Zn samples.While anisotropy is increased with increasing doping content,it is generally higher for a Zn sample than that for an Fe sample.We also estimate several physical parameters such as upper critical magnetic fields in the a–b plane and along the c axis(Baband Bc),and critical current density J at 0 K.Although Baband Bcare generally increased with doping content increasing,the value of Babis found to be twice more than that of Bc.A similar behavior is obtained for J(0 K)and its value is higher in the Fe sample than that in the Zn sample.These results are discussed in terms of oxygen deficiency,localization of carriers,and flux pinning,which are produced by doping.     

Ab Initio Calculation of Vacancies and Interstitials in NiSi2

An ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximations has been utilized to investigate the electronic structure, atomic geometry, formation energy to provide a better understanding of properties of Ni disilicide. The vacancy and interstitial formation energies largely depend on the atomic chemical potentials. The formation energies of vacancies Vsi and VNi are in the range of 0.04-0.56 eV and 1.25-2.3eV, respectively and the formation energies of Si and Ni interstitials are 3.89-4.42eV and 0.67-1.71 eV,respectively. The smaller Ni interstitial formation energy is in agreement with the experimental result that Ni interstitial atom is dominant diffusion species in NiSi2.     

Energetics and diffusion of point defects in Au/Ag metals:A molecular dynamics study

To reveal the potential aging mechanism for self-irradiation in Pu–Ga alloy, we choose Au–Ag alloy as its substitutional material in terms of its mass density and lattice structure. As a first step for understanding the microscopic behavior of point defects in Au–Ag alloy, we perform a molecular dynamics(MD) simulation on energetics and diffusion of point defects in Au and Ag metal. Our results indicate that the octahedral self-interstitial atom(SIA) is more stable than the tetrahedral SIA. The stability sequence of point defects for He atom in Au/Ag is: substitutional site octahedral interstitial site tetrahedral interstitial site. The He–V cluster(Hen Vm, V denotes vacancy) is the most stable at n = m. For the mono-vacancy diffusion, the MD calculation shows that the first nearest neighbour(1 NN) site is the most favorable site on the basis of the nudged elastic band(NEB) calculation, which is in agreement with previous experimental data. There are two peaks for the second nearest neighbour(2 NN) and the third nearest neighbour(3 NN) diffusion curve in octahedral interstitial site for He atom, indicating that the 2 NN and 3 NN diffusion for octahedral SIA would undergo an intermediate defect structure similar to the 1 NN site. The 3 NN diffusion for the tetrahedral SIA and He atom would undergo an intermediate site in analogy to its initial structure. For diffusion of point defects, the vacancy, SIA, He atom and He–V cluster may have an analogous effect on the diffusion velocity in Ag.     

Numerical analysis of motional mode coupling of sympathetically cooled two-ion crystals

A two-ion pair in a linear Paul trap is extensively used in the research of the simplest quantum-logic system; however,there are few quantitative and comprehensive studies on the motional mode coupling of two-ion systems yet. This study proposes a method to investigate the motional mode coupling of sympathetically cooled two-ion crystals by quantifying three-dimensional(3 D) secular spectra of trapped ions using molecular dynamics simulations. The 3 D resonance peaks of the ~(40)Ca~+ – ~(27)Al~+ pair obtained by using this method were in good agreement with the 3 D in-and out-of-phase modes predicted by the mode coupling theory for two ions in equilibrium and the frequency matching errors were lower than 2%.The obtained and predicted amplitudes of these modes were also qualitatively similar. It was observed that the strength of the sympathetic interaction of the ~(40)Ca~+ – ~(27)Al~+ pair was primarily determined by its axial in-phase coupling. In addition,the frequencies and amplitudes of the ion pair's resonance modes(in all dimensions) were sensitive to the relative masses of the ion pair, and a decrease in the mass mismatch enhanced the sympathetic cooling rates. The sympathetic interactions of the ~(40)Ca~+ – ~(27)Al~+ pair were slightly weaker than those of the ~(24)Mg~+– ~(27)Al~+ pair, but significantly stronger than those of ~9Be~+ – ~(27)Al~+ . However, the Doppler cooling limit temperature of ~(40)Ca~+ is comparable to that of ~9Be~+ but lower than approximately half of that of ~(24)Mg~+. Furthermore, laser cooling systems for ~(40)Ca~+ are more reliable than those for ~(24)Mg~+and ~9Be~+ . Therefore, ~(40)Ca~+ is probably the best laser-cooled ion for sympathetic cooling and quantum-logic operations of ~(27)Al~+ and has particularly more notable comprehensive advantages in the development of high reliability, compact, and transportable ~(27)Al~+ optical clocks. This methodology may be extended to multi-ion systems, and it will greatly aid efforts to control the dynamic behaviors of sympathetic cooling as well as the development of low-heating-rate quantum logic clocks.     

Binding Energies of Excitons in Square Quantum-Well Wires in the Presence of a Magnetic Field

The binding energies of the ground state of excitons in the GaAs/Ga1-xAlxAs square quantum-well wire in the presence of a magnetic field are investigated by using the variational method. It is assumed that the magnetic field is applied parallel to the axis of the wire. The calculations of the binding energy as a fimction of the wire size have been performed for infinite and finite confinement potentials. The contribution of the magnetic field makes the binding energy larger obviously, particularly for the wide wire, and the magnetic field is much more pronounced for the binding energy in a square quantum wire than that in a cylindrical quantum wire. The mismatch of effective masses between the well and the barrier is also considered in the calculation.     

Mechanical and Magnetic Properties of Rh and RhH： First-Principles Calculations

Mechanical and magnetic properties of Rh in bcc, fcc structures and RhH in cubic structure are investigated by using first-principles calculations. Theoretical strengths of these structures are given for the first time. The results show that the NaCl-type cubic RhH has a lower bulk modulus and a theoretical strength larger than those of Rh in bcc and fcc structures. A strong magneto-volume effect of a transition from low magnetic moment-low cell volume＇＇ to high magnetic moment-large cell volume＇＇ is also found for both the bcc and fcc Rh structures as well as RhH.     

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.     

Variational Calculations of Neutral Bound Excitons in GaAs Quantum-Well Wires

The binding energy of an exciton bound to a neutral donor (D^0, X) in GaAs quantum-well wires is calculated variationally as a function of the wire width for different positions of the impurity inside the wire by using a two-parameter wavefunction. There is no artificial parameter added in our calculation. The results we have obtained show that the binding energies are closely correlated to the sizes of the wire, the impurity position, and also that their magnitudes are greater than those in the two-dimensional quantum wells compared. In addition, we also calculate the average interparticle distance as a function of the wire width. The results are discussed in detail.     

Doping effects of transition metals on the superconductivity of (Li,Fe)OHFeSe films

The doping effects of transition metals(TMs = Mn, Co, Ni, and Cu) on the superconducting critical parameters are investigated in the films of iron selenide(Li,Fe)OHFe Se. The samples are grown via a matrix-assisted hydrothermal epitaxy method. Among the TMs, the elements of Mn and Co adjacent to Fe are observed to be incorporated into the crystal lattice more easily. It is suggested that the doped TMs mainly occupy the iron sites of the intercalated(Li,Fe)OH layers rather than those of the superconducting Fe Se layers. We find that the critical current density J_c can be enhanced much more strongly by the Mn dopant than the other TMs, while the critical temperature T_c is weakly affected by the TM doping.     

Cycle of Black Hole Spin due to Disc Accretion Alternating with Magnetic Transfer

The cycle of black hole (BH) spin proposed by Li and Paczynski (henceforth CYCLP) is compared with a more naturad model (henceforth CYC03), in which energy and angular momentum are transferred from a rotating BH to a region of some widths by the closed magnetic field fines. It turns out that the efficiency of converting theaccreted mass into the radiation energy in the CYC03 is less than that estimated in the CYCLP, while the BH mass and entropy in the CYC03 are greater than those in the CYCLP. It is shown that the features of the CYC03 are insensitive to the power-law index indicating the variation of the magnetic field in the disc.     

Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

The hydrated shell of both Fe2+ and Fe3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe2+ and Fe3+ are characterized by a regular octahedron with an Fe-O distance of 2.08 for Fe2+ and 1.96 for Fe3+, and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe2+ aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe2+ and Fe3+ aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe3+ aqueous solution may be assigned to the contribution of the charge transfer.     

Nuclear Chaotic Behavior in a Two—j Shell Coupled with a Rotor Model

The chaotic properties for six particles interacting by a monopole pairing force in a two-j shell model coupled with a deformed core are studied in the frame of particle-rotor model.The nearest-neighbor distribution of energy levels and spectral rigidity in the two-j shell are compared with those in the single-j case.The results show that the system is more regular in the two-j model than that in the single-j case.     

Interaction between impurity nitrogen and tungsten： a first-principles investigation

We investigate the stability,diffusion,and impurity concentration of nitrogen in intrinsic tungsten single crystal employing a first-principles method,and find that a single nitrogen atom is energetically favourable for sitting at the octahedral interstitial site.A nitrogen atom prefers to diffuse between the two nearest neighboring octahedral interstitial sites with a diffusion barrier of 0.72 eV.The diffusion coefficient is determined as a function of temperature and expressed as D(N)=1.66×10～(-7) exp(0.72/kT).The solubility of nitrogen is estimated in intrinsic tungsten in terms of Sieverts’ law.The concentration of the nitrogen impurity is found to be 4.82×10～(-16) A～3 at a temperature of 600 K and a pressure of 1 Pa.A single nitrogen atom can easily sit in an off-vacancy-centre position close to the octahedral interstitial site.There exists a strong attraction between nitrogen and a vacancy with a large binding energy of 1.40 eV.We believe that these results can provide a good reference for the understanding of the behaviour of nitrogen in intrinsic tungsten.     

Rotational properties in even-even superheavy ~(254-258)Rf nuclei based on total-Routhian-surface calculations

High-spin yrast structures of even-even superheavy nuclei254-258Rf are investigated by means of total Routhian-surface approach in three-dimensional(β2, γ, β4) space. The behavior in the moments of inertia of256 Rf is well reproduced by our calculations, which is attributed to the j15/2neutron rotation-alignment. The competition between the rotationally aligned i13/2proton and j15/2neutron may occur to a large extent in256 Rf. High-spin predictions are also made for its neighboring isotopes254,258 Rf, showing that the alignment of the j15/2neutron pair is more favored than that of the i13/2proton pair.