Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Atomistic characterization of chemical element distribution is crucial to understanding the role of alloying elements for strengthening mechanism of superalloy. In the present work, the site preferences of two alloying elements X -Y in γ-Ni of Ni-based superalloy are systematically studied using first-principles calculations with and without spin-polarization. The doping elements X and Y are chosen from the 27 kinds of 3 d, 4 d, 5 d group transition metals(Sc, Ti, V, Cr, Mn, Fe, Co,Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, Pt, Au) and Al. We find that the spin-polarized calculations for Re-Re, Re-Ru, Re-Cr, Ru-Cr show a strong chemical binding affinity between the solute elements and are more consistent with the experimental results. The binding energies of pairs between the 28 elements have an obvious periodicity and are closely related the electronic configuration of the elements. When the d-electrons of the element are close to the half full-shell state, two alloying elements possess attractive binding energies, reflecting the effect of the Hund's rule. The combinations of early transition metals(Sc, Ti, V, Y, Zr, Nb, Hf, Ta) have a repulsive interaction in γ-Ni. These results offer insights into the role of alloying elements for strengthening mechanism of superalloy.     

Defect-induced ferromagnetism in rutile TiO_2 : A first-principles study

Based on first-principles calculations, the electronic and magnetic properties of undoped and Li-doped rutile TiO2 have been studied. The results demonstrate that a cation vacancy can arouse ferromagnetism in TiO2 and the magnetic moment mainly comes from p orbitals of O atoms around the Ti vacancy. However, the Ti vacancy under normal conditions is very difficult to form due to its high formation energy. Our calculations indicate that Li-doped TiO2 can reduce the formation energy while keeping the magnetism. The large magnetization energy indicates that Li-doped TiO2 is a promising room-temperature diluted magnetic semiconductor.     

The effect of electronic orbital interactions on p-type doping tendency in ZnO series： First-principles calculations

The electronic structures and optical properties of B3 ZnO series of Znelectronic structures, optical properties, pseudopotential plane-wave method, \\ \hspace*{1.9cm} p-type doping tendency,electronic structures, optical properties, pseudopotential plane-wave method, \\ \hspace*{1.9cm} p-type doping tendencyProject supported by the National Natural Science Foundation of China (Grant No~10625416).2007-04-252007-06-18The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.     

Electronic and Shallow Impurity States in Semiconductor Heterostructures Under an Applied Electric Field

With the use of variational method to solve the effective mass equation, we have studied the electronic and shallow impurity states in semiconductor heterostructures under an applied electric field. The electron energy levels are calculated exactly and the impurity binding energies are calculated with the variational approach. It is found that the behaviors of electronic and shallow impurity states in heterostructures under an applied electric field are analogous to that of quantum wells. Our results show that with the increasing strength of electric field, the electron confinement energies increase, and the impurity binding energy increases also when the impurity is on the surface, while the impurity binding energy increases at first, to a peak value, then decreases to a value which is related to the impurity position when the impurity is away from the surface. In the absence of electric field, the result tends to the Levine‘s ground state energy (-1/4 effective Rydberg) when the impurity is on the surface, and the ground impurity binding energy tends to that in the bulk when the impurity is far away from the surface. The dependence of the impurity binding energy on the impurity position for different electric field is also discussed.     

Electronic and Shallow Impurity States in Semiconductor Heterostructures Under an Applied Electric Field

With the use of variational method to solve the effective mass equation, we have studied the electronic and shallow impurity states in semiconductor heterostructures under an applied electric field. The electron energy levels are calculated exactly and the impurity binding energies are calculated with the variational approach. It is found that the behaviors of electronic and shallow impurity states in heterostructures under an applied electric field are analogous to that of quantum wells. Our results show that with the increasing strength of electric field, the electron confinement energies increase, and the impurity binding energy increases also when the impurity is on the surface, while the impurity binding energy increases at first, to a peak value, then decreases to a value which is related to the impurity position when the impurity is away from the surface. In the absence of electric field, the result tends to the Levine＇s ground state energy （-1/4 effective Rydberg） when the impurity is on the surface, and the ground impurity binding energy tends to that in the bulk when the impurity is far away from the surface. The dependence of the impurity binding energy on the impurity position for different electric field is also discussed.     

Effects of Pairing Correlations on Formation of Proton Halo in 9C

Properties for the ground state of 9 C are studied in the relativistic continuum Hartree-Bogoliubov theory with the NLSH, NLLN and TM2 effective interactions. Pairing correlations are taken into account by a density-dependent δ-force with the pairing strength for protons determined by fitting either to the experimental binding energy or to the odd-even mass difference from the five-point formula. The effects of pairing correlations on the formation of proton halo in the ground state of 9C are examined. The halo structure is shown to be formed by the partially occupied valence proton levels p3/2 and p1/2.     

A first-principles study of the magnetic properties in boron-doped ZnO

First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Zn1-xBxO (0相似文献   

A close look at the competition of isovector and isoscalar pairing in A=18 and 20 even-even N≈Z nuclei

competition of isovector and isoscalar pairing in A=18 and 20 even-even N≈Z nuclei is analyzed in the framework of the mean-field plus the dynamic quadurpole-quadurpole, pairing and particle-hole interactions, whose Hamiltonian is diagonalized in the basis U(24) ?(U(6) ? S U(3) ? S O(3))■(U(4) ? S US(2)■ S UT(2)) in the L = 0 configuration subspace. Besides the pairing interaction, it is observed that the quadurpole-quadurpole and particlehole interactions also play a significant role in determining the relative positions of low-lying excited 0~+ and 1~+ levels and their energy gaps, which can result in the ground state first-order quantum phase transition from J = 0 to J = 1.The strengths of the isovector and isoscalar pairing interactions in these even-even nuclei are estimated with respect to the energy gap and the total contribution to the binding energy. Most importantly, it is shown that although the mechanism of the particle-hole contribution to the binding energy is different, it is indirectly related to the Wigner term in the binding energy.     

Electronic and transport properties of V-shaped defect zigzag MoS_2 nanoribbons

Based on the nonequilibrium Green＇s function （NEGF） in combination with density functional theory （DFT） calcu- lations, we study the electronic structures and transport properties of zigzag MoS2 nanoribbons （ZMNRs） with V-shaped vacancy defects on the edge. The vacancy formation energy results show that the zigzag vacancy is easier to create on the edge of ZMNR than the armchair vacancy. Both of the defects can make the electronic band structures of ZMNRs change from metal to semiconductor. The calculations of electronic transport properties depict that the currents drop off clearly and rectification ratios increase in the defected systems. These effects would open up possibilities for their applications in novel nanoelectronic devices.     

Positron-Impact Excitation of Hydrogen Atoms in Debye Plasmas

The positron-impact excitation of hydrogen atoms embedded in plasma environments is investigated using the close-coupling approximation from the low to intermediate energy region without including any positronium formation channel, and the excitation cross sections for 1s→2s, 1s→2p and 2s→2p processes are calculated in a wide Debye parameter range. The screening interactions, described by the Debye-Hückel model, decrease the coupling matrix elements, resulting in the reduction of the excitation cross sections from a few percent to one magnitude of ten. This will alter remarkably the spectroscopy of hydrogen in intensity and position, which should be considered in the simulation and diagnostics under some specific plasma conditions.     

Visible light absorption of (Fe,C/N) co-doped NaTaO_3: DFT+U

The effects of Fe–C/N co-doping on the electronic and optical properties of NaTaO_3 are studied with density functional theory. Our calculations indicate that mono-doped and co-doped sodium tantalate are both thermodynamically stable.The co-doping sodium tantalate can reduce the energy band gap to a greater degree due to the synergistic effects of Fe and C(N) atoms than mono-doping sodium tantalate, and has a larger optical absorption of the whole visible spectrum. The band alignments for the doped NaTaO_3 are well positioned for the feasibility of hydrogen production by water splitting. The Fe–C co-doping can enhance the absorption of the visible light and its photocatalytic activity more than Fe–N co-doping due to the different locations of impurity energy levels originating from their p–d hybridization effect.     

Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

We studied the energetic behaviors of interstitial and substitution carbon(C)/nitrogen(N) impurities as well as their interactions with the vacancy in vanadium by first-principles simulations. Both C and N impurities prefer the octahedral site(O-site). N exhibits a lower formation energy than C. Due to the hybridization between vanadium-d and N/C-p, the N-p states are located at the energy from-6.00 e V to-5.00 e V, which is much deeper than that from-5.00 e V to-3.00 e V for the C-p states. Two impurities in bulk vanadium, C–C, C–N, and N–N can be paired up at the two neighboring Osites along the 111 direction and the binding energies of the pairs are 0.227 e V, 0.162 e V, and 0.201 e V, respectively.Further, we find that both C and N do not prefer to stay at the vacancy center and its vicinity, but occupy the O-site off the vacancy in the interstitial lattice in vanadium. The possible physical mechanism is that C/N in the O-site tends to form a carbide/nitride-like structure with its neighboring vanadium atoms, leading to the formation of the strong C/N–vanadium bonding containing a covalent component.     

Effects of electron–optical phonon interactions on the polaron energy in a wurtzite ZnO/Mg_xZn_(1-x)O quantum well

We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contributions from various optical-phonon modes to the ground state energy as functions of the well width and Mg composition. In our calculations, we considered the effects of confined optical phonon modes, interface-optical phonon modes, and half-space phonon modes, as well as the anisotropy of the electron effective band mass, phonon frequency, and dielectric constant. Our numerical results indicate that the electron–optical phonon interactions importantly affect the polaronic energies in the ZnO/MgxZn1-xO quantum well. The electron–optical phonon interactions decrease the polaron energies. For quantum wells with narrower wells, the interface optical phonon and half-space phonon modes contribute more to the polaronic energies than the confined phonon modes. However, for wider quantum wells, the total contribution to the polaronic energy mainly comes from the confined modes. The contributions of the various phonon modes to the transition energy change differently with increasing well width. The contribution of the half-space phonons decreases slowly as the QW width increases, whereas the contributions of the confined and interface phonons reach a maximum at d ≈ 5.0 nm and then decrease slowly. However,the total contribution of phonon modes to the transition energy is negative and increases gradually with the QW width of d.As the composition x increases, the total contribution of phonons to the ground state energies increases slowly, but the total contributions of phonons to the transition energies decrease gradually. We analyze the physical reasons for these behaviors in detail.     

Spin and spin-orbit coupling effects in nickel-based superalloys: A first-principles study on Ni3Al doped with Ta/W/Re

Heavy elements(X=Ta/W/Re)play an important role in the performance of superalloys,which enhance the strength,anti-oxidation,creep resistance,and anti-corrosiveness of alloy materials in a high-temperature environment.In the present research,the heavy element doping effects in FCC-Ni(γ)and Ni₃Al(γ')systems are investigated in terms of their thermodynamic and mechanical properties,as well as electronic structures.The lattice constant,bulk modulus,elastic constant,and dopant formation energy in non-spin,spin polarized,and spin-orbit coupling(SOC)calculations are compared.The results show that the SOC effects are important in accurate electronic structure calculations for alloys with heavy elements.We find that including spin for bothγandγ'phases is necessary and sufficient for most cases,but the dopant formation energy is sensitive to different spin effects,for instance,in the absence of SOC,even spin-polarized calculations give 1%to 9%variance in the dopant formation energy in our model.Electronic structures calculations indicate that spin polarization causes a split in the metal d states,and SOC introduces a variance in the spin-up and spin-down states of the d states of heavy metals and reduces the magnetic moment of the system.     

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 hydrostatic pressure and polaronic mass of the binding energy in a spherical quantum dot

Simultaneous effect of hydrostatic pressure and polaronic mass on the binding energies of the ground and excited states of an on-center hydrogenic impurity confined in a Ga As/Ga Al As spherical quantum dot are theoretically investigated by the variational method within the effective mass approximation. The binding energy is calculated as a function of dot radius and pressure. Our findings proved that the hydrostatic pressure led to the decrease of confined energy and the increase of donor binding energy. Conduction band non-parabolicity and the polaron masses are effective in the donor binding energy which is significant for narrow dots not in the confined energy. The maximum donor binding energy achieved by the polaronic mass in the ground and excited states are 2%–19% for the narrow dots. The confined and donor binding energies approach zero as the dot size approaches infinity.     

In situ electronic structural study of VO_2 thin film across the metal–insulator transition

The in situ valence band photoemission spectrum （PES） and X-ray absorption spectrum （XAS） at V LⅡ-LⅢ edges of the VO2 thin film, which is prepared by pulsed laser deposition, are measured across the metal–insulator transition （MIT） temperature （TMIT=67 ℃）. The spectra show evidence for changes in the electronic structure depending on temperature. Across the TMIT, pure V 3d characteristic d‖ and O 2p-V 3d hybridization characteristic πpd, σpd bands vary in binding energy position and density of state distributions. The XAS reveals a temperature-dependent reversible energy shift at the V LⅢ-edge. The PES and XAS results imply a synergetic energy position shift of occupied valence bands and unoccupied conduction band states across the phase transition. A joint inspection of the PES and XAS results shows that the MIT is not a one-step process, instead it is a process in which a semiconductor phase appears as an intermediate state. The final metallic phase from insulating state is reached through insulator–semiconductor, semiconductor–metal processes, and vice versa. The conventional MIT at around the TMIT=67 ℃ is actually a semiconductor–insulator transformation point.     

Electronic and magnetic properties of CrI_3 nanoribbons and nanotubes

CrI_3 in two-dimensional(2D) forms has been attracting much attention lately due to its novel magnetic properties at atomic large scale.The size and edge tuning of electronic and magnetic properties for 2D materials has been a promising way to broaden or even enhance their utility, as the case with nanoribbons/nanotubes in graphene, black phosphorus, and transition metal dichalcogenides.Here we studied the CrI_3 nanoribbon(NR) and nanotube(NT) systematically to seek the possible size and edge control of the electronic and magnetic properties.We find that ferromagnetic ordering is stable in all the NR and NT structures of interest.An enhancement of the Curie temperature T_C can be expected when the structure goes to NR or NT from its 2D counterpart.The energy difference between the FM and AFM states can be even improved by up to 3–4 times in a zigzag nanoribbon(ZZNR), largely because of the electronic instability arising from a large density of states of iodine-5p orbitals at E_F.In NT structures, shrinking the tube size harvests an enhancement of spin moment by up to 4%, due to the reduced crystal-field gap and the re-balance between the spin majority and minority populations.     

Vacancy effect on the doping of silicon nanowires:A first-principles study

The influence of vacancy defect on the doping of silicon nanowires is systematically studied by the first-principles calculations. The atomic structures and electronic properties of vacancies and vacancy–boron(vacancy–phosphor) complexes in H-passivated silicon nanowire with a diameter of 2.3 nm are explored. The results of geometry optimization indicate that a central vacancy can exist stably, while the vacancy at the edge of the nanowire undergoes a local surface reconstruction, which results in the extradition of the vacancy out of the nanowire. Total-energy calculations indicate that the central vacancy tends to form a vacancy–dopant defect pair. Further analysis shows that n-type doping efficiency is strongly inhibited by the unintentional vacancy defect. In contrast, the vacancy defect has little effect on p-type doping.Our results suggest that the vacancy defect should be avoided during the growth and the fabrication of devices.     

First principles study of the magnetism driven by cation defects in CeO2: the important role of O2p states

The magnetism driven by cation defects in undoped CeO2 bulk and thin films is studied by the density functional theory corrected for on-site Coulomb interactions （DFT＋U） with U = 5 eV for the Ce4f states and U = 7 eV for the O2p states. It is found that the Ce vacancies can induce a magnetic moment of the -4 gB/supercell, which arises mainly from the 2p hole state of the nearest neighbouring O atom （-1μB on per oxygen） to the Ce vacancy. The effect of the methodology is investigated, indicating that U = 7 eV for the O2p state is necessary to obtain the localized O2p hole state in defective ceria with cation vacancies.