Atomic displacements in dilute alloys of Cr, Nb and Mo

Kanzaki lattice static method is used to calculate the atomic displacements due to substitutional impurities in 3d (Cr) and 4d (Nb, Mo) metals. Wills and Harrison interatomic potential is used to calculate dynamical matrix and the impurity-induced forces up to second nearest neighbors. The calculated atomic displacements for 3d, 4d and 5d impurities in Cr (V, Mn, Fe, Ni, Nb, Mo, Ta and W), Nb (V, Cr, Mn, Fe, Zr, Mo, Ta and W) and Mo (V, Cr, Mn, Fe, Zr, Nb, Ta and W) are tabulated up to 10 NN’s. The strain field due to 3d impurities is least in Cr metal while it is larger in Nb and Mo metals. For 4d and 5d impurities the strain is larger in Cr metal than in Nb and Mo hosts. Similar trend is found for relaxation energies also.     

Atomistic modeling of ternary additions to NiTi and quaternary additions to Ni–Ti–Pd,Ni–Ti–Pt and Ni–Ti–Hf shape memory alloys

The behavior of ternary and quaternary additions to NiTi shape memory alloys is investigated using a quantum approximate method for the energetics. Ternary additions X to NiTi and quaternary additions to Ni–Ti–Pd, Ni–Ti–Pt, and Ni–Ti–Hf alloys, for X=Au, Pt, Ir, Os, Re, W, Ta,Ag, Pd, Rh, Ru, Tc, Mo, Nb, Zr, Zn, Cu, Co, Fe, Mn, V, Sc, Si, Al and Mg are considered. Bulk properties such as lattice parameter, energy of formation, and bulk modulus of the B2 alloys are studied for variations due to the presence of one or two simultaneous additives.     

Synthesis of bimetallic systems using replacement reactions

Series of bimetallic systems were prepared by replacement reactions and characterized by XRD and XPS. The results suggest that the ad-metals are monolayer dispersed on the surface of sub-metal in Pd(Pt, Cu)/Co(Ni) systems, while in Pd(Pt, Au)/Cu systems surface solid solution is formed. In Ag(Au)/Co(Ni) and Ag/Cu systems no interaction between the metals is observed just as in the simple mixture of the respective crystallites. The outermost electronic configurations, the atomic radius of the metals, and the low-preparation temperature seem to be important factors for the different states of these bimetallic catalysts.     

Atomic displacements in bcc dilute alloys

We present here a systematic investigation of the atomic displacements in bcc transition metal (TM) dilute alloys. We have calculated the atomic displacements in bcc (V, Cr, Fe, Nb, Mo, Ta and W) transition metals (TMs) due to 3d, 4d and 5d TMs at the substitutional site using the Kanzaki lattice static method. Wills and Harrison interatomic potential is used to calculate the atomic force constants, the dynamical matrix and the impurity-induced forces. We have thoroughly investigated the atomic displacements using impurities from 3d, 4d and 5d series in the same host metal and the same impurity in different hosts. We have observed a systematic pattern in the atomic displacements for Cr-, Fe-, Nb-, Mo-, Ta-and W-based dilute alloys. The atomic displacements are found to increase with increase in the number of d electrons for all alloys considered except for V dilute alloys. The 3d impurities are found to be more easily dissolved in the 3d host metals than 4d or 5d TMs whereas 4d and 5d impurities show more solubility in 4d and 5d TMs. In general, the relaxation energy calculation suggests that impurities may be easily solvable in 5d TM hosts when compared to 3d or 4d TMs.      

Growth and sacrificial oxidation of transition metal nanolayers

Growth and oxidation of Au, Pt, Pd, Rh, Cu, Ru, Ni and Co layers of 0.3-4.3 nm thickness on Mo have been investigated with ARPES and AFM. Co and Ni layers oxidize while the Mo remains metallic. For nobler metals, the on top O and oxidation state of subsurface Mo increase, suggesting sacrificial e⁻ donation by Mo. Au and Cu, in spite of their significantly lower surface free energy, grow in islands on Mo and actually promote Mo oxidation. Applications of the sacrificial oxidation in nanometer thin layers exist in a range of nanoscopic devices, such as nano-electronics and protection of e.g. multilayer X-ray optics for astronomy, medicine and lithography.     

Estimating the Critical Glass Transition Rate of Pure Metals Using Molecular Dynamic Modeling

Doklady Physics - The critical cooling rates $${{{v}}_{{\text{c}}}}$$ at which pure metals Mg, Al, Ti, Fe, Co, Ni, Cu, Zr, Mo, Pd, Ag, Ta, W, Pt, Au, and Pb transit to an amorphous state (vitrify),...     

天然杂质对黄铁矿的电子结构及催化活性的影响

采用密度泛函理论和平面波赝势方法对含天然杂质黄铁矿的电子结构和光学性质进行了计算,并讨论了二十种天然杂质:钴、镍、砷、硒、碲、铜、金、银、钼、锌、铊、锡、钌、钯、铂、汞、镉、铋、铅和锑,对黄铁矿催化活性的影响.结果表明在过渡金属杂质中,杂质能级主要由它们的d轨道产生,而在主族金属及非金属杂质中,杂质能级主要由它们的s或p轨道产生.含铜、钼、砷、金、银或镍的黄铁矿对氧的还原的电催化能力增强.除锌、钼、钌、砷、锑、硒和碲外,其余杂质能增强黄铁矿表面俘获电子的能力,使光生电子和空穴复合的概率减小.光学性质计算表 关键词： 天然黄铁矿 杂质 电子结构 光学性质     

Atomic O and H exposure of C-covered and oxidized d-metal surfaces

Carbon coverage, oxidation and reduction of Au, Pt, Pd, Rh, Cu, Ru, Ni and Co layers of 1.5 nm thickness on Mo have been characterized with ARPES and desorption spectroscopy upon exposure to thermal H and O radicals. We observe that only part of the carbon species is chemically eroded by atomic H exposure, yielding hydrocarbon desorption. Exposure to atomic O yields complete carbon erosion and CO₂ and H₂O desorption. A dramatic increase in metallic and non-metallic oxide is observed for especially Ni and Co surfaces, while for Au and Cu, the sub-surface Mo layer is much more oxidized. Although volatile oxides exist for some of the d-metals, there is no indication of d-metal erosion. Subsequent atomic H exposure reduces the clean oxides to a metallic state under desorption of H₂O. Due to its adequacy, we propose the atomic oxygen and subsequent atomic hydrogen sequence as a candidate for contamination removal in practical applications like photolithography at 13.5 nm radiation.     

Electric field gradient in transitional dilute alloys

The electric field gradient (EFG) and the asymmetry parameter (η) due to transition metal impurities in the host metals Al, Cu and V are investigated. The valence EFG is formulated using dielectric screening theory in conjunction with pseudopotential theory. The size EFG is evaluated in the elastic continuum limit for a screened point charge model of the host metal. The detailed calculations are carried out forAl (Sc, Fe, Cr),Cu (Ni, Pd, Pt) andV (Ti, Cr, Fe, Nb, Ta, W) alloys.     

Atomic displacements due to interstitial hydrogen in Cu and Pd

The density functional theory (DFT) is used to study the atomic interactions in transition metal-based interstitial alloys. The strain field is calculated in the discrete lattice model using Kanzaki method. The total energy and hence atomic forces between interstitial hydrogen and transition metal hosts are calculated using DFT. The norm-conserving pseudopotentials for H, Cu and Pd are generated self-consistently. The dynamical matrices are evaluated considering interaction up to first nearest neighbors whereas impurity-induced forces are calculated with M₃₂H shell (where M = Cu and Pd). The atomic displacements produced by interstitial hydrogen at the octahedral site in Cu and Pd show displacements of 7.36% and 4.3% of the first nearest neighbors respectively. Both Cu and Pd lattices show lattice expansion due to the presence of hydrogen and the obtained average lattice expansion ΔV/V = 0.177 for Cu and 0.145 for Pd.      

The atomic parameter model for the fifth and sixth transition metal quasicrystal alloys(Mc=0.5)

The forming ability of quasicrystal phase has a relationship with the atomic bond factors based on differences in atom size and electron factors.Usually,those factors or their combination are used to describe the forming ability,stability of alloys,etc.In this paper,the quasicrystal alloy forming abilities for the fifth and sixth transition metals(Y,Zr,Nb,Mo,Ru,Rh,Pd and La,Hf,Ta,W,Re,Os,Ir,Pt) based alloys have been studied by the size factor and the atomic parametric function.It has been found that an ell...     

Density functional theory calculation of platinum surface segregation energy in Pt3Ni (111) surface doped with a third transition metal

We have used density functional theory method to calculate the Pt surface segregation energy in the Pt₃Ni (111) surface doped with a third transition metal M and thus investigated the influence of component M on the extent of Pt segregation to the outermost layer of these Pt₃Ni/M (111) surface. As a third component in the Pt₃Ni/M (111) surface, V, Fe, Co, Mo, Tc, Ru, W, Re, Os, and Ir were predicted to lead to even more negative Pt surface segregation energies than that in the based Pt₃Ni (111) surface; Ti, Cr, Mn, Cu, Zr, Nb, Rh, Hf, and Ta would still retain the preference of Pt segregation to the surface but with less extent than the replaced Ni, while Pd, Ag, and Au would completely suppress the Pt segregation to the Pt₃Ni/M (111) surfaces. Furthermore, we examined the relation between the Pt surface segregation energy in the Pt₃Ni/M (111) surfaces and the material properties (lattice parameter, heat of solution, and Pt surface segregation energy) of binary alloys Pt₃M. It was found that the surface energy effect, strain effect, and heat of solution effect induced by the doped element M would collectively affect the Pt surface segregation energy in the Pt₃Ni/M (111) surfaces.     

Multilayer relaxation of fcc metals (001) surface: A modified embedded atom method study

The (001) surface multilayer relaxation results calculated by the modified embedded atom method (MEAM) show that Ni, Al, Rh and Ir (001) surface are ‘anomalous’ outward relaxation, while Cu, Ag, Au, Pd, Pt and Pb (001) surface are inward relaxation. For the inward relaxation metals, the relaxation between the first two layers increase for the 3d, 4d and 5d metals at the same column in the periodic table, successively. The expansion (contraction) between the first two layers at fcc (001) surfaces is accompanied by the decrease (increase) in the electronic density at the lattice of the first two layers. The surface energies results show that the surface energies decrease for all fcc (001) surfaces due to relaxation, whereas the changes not more than 5%.     

Virtual bound states of Pd in Cu,Ag and Au and of Pt in Ag

The positions and widths of the virtual bound states of 5 and 10% Pd in Cu, Ag and Au and of 5 and 10% Pt in Ag have been measured by XPS. The spin—orbit splitting of the Pt state in Ag is reduced from the theoretical value, but comparable to the spectroscopic atomic value. The host lattice d-band structure is perturbed in the alloys.     

Metal adsorption on monolayer blue phosphorene: A first principles study

We investigated the electronic structure, adsorption energies, magnetic properties, dipole moment and work function of metal adatoms (Mg, Cr, Mo, Pd, Pt, and Au) adsorption on a blue phosphorene monolayer. For Mg, Pt and Au metals, the most stable state was found in hollow site while for Cr, Mo and Pd metals we found an adsorption in valley site. We suggest that the Pd and Pt atoms prefer 2D growth mode while the Mg, Cr, Mo and Au atoms prefer 3D island growth mode on monolayer phosphorene. The electronic band structures and magnetic properties were dependent on the doping site and dopant materials. For instance, the semiconducting features were preserved in Mg, Pd, Pt, and Au doped systems. However, the Cr and Mo doped systems displayed half-metallic band structures. The total magnetic moment of 4.05, 2.0 and $0.77{\text{μ}}_B/\text{impurity}$ atom were obtained in Cr, Mo and Au doped systems whereas the Mg, Pd and Pt doped systems remained nonmagnetic. We also investigated the magnetic interaction between two transition metal impurities. We observed ferromagnetic coupling between two transition metal impurities in Cr and Mo doped systems while the Au doped system displayed almost degenerated magnetic state. For Mg, Cr, and Mo adsorptions, we found relatively large values of dipole moments compared to those in the Pd, Pt and Au adsorptions. This resulted in a significant suppression of the work function in Mg, Cr and Mo adsorptions. Overall, adsorption can tune the physical and magnetic properties of phosphorene monolayer.     

CO adsorption energies on metals with correction for high coordination adsorption sites - A density functional study

We investigate the accuracy of carbon monoxide adsorption energies and site preferences for the metals Ag, Al, Au, Co, Cu, Fe, Ir, Mo, Ni, Pd, Pt, Re, Rh, Ru, W, and Zn using the RPBE functional with a recently suggested empirical adsorption energy correction for carbon monoxide based on the internal CO stretch vibrational frequency. We find that when including the correction, the adsorption site preference for six of the metals changes, and all adsorption site predictions become accurate. We also collect a large number of experimental studies for comparison with our calculated adsorption energies. The mean absolute deviation including the correction is found to be less than 0.2 eV, showing that the RPBE functional gives a much better quantitative agreement between experiments and calculations than the PW91 functional.     

Density functional theory study of structural,electronic,and thermal properties of Pt,Pd, Rh,Ir, Os and PtPdX(X= Ir,Os, and Rh) alloys

The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys Pt Pd X(X= Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties.We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.     

合金化成分对NiTi合金M_s点影响的正电子湮没研究

用双探头符合系统测量了金属Fe、Co、Ni、Al、Nb、Cu、Ti和NiTi合金的多普勒展宽谱,计算了其S参数和W参数,分析了合金中d-d金属键的作用.结果表明,当用Fe、Co或Al原子加入NiTi合金时,都将使合金中参与形成d-d金属键的d电子减少,从而使金属键减弱;而用Cu或Nb原子加入NiTi合金时,对合金中d-d电子作用的影响很小,合金中共价键的成分变化不大.在NiTi合金中加入合金化元素可以改变其电子结构,进而影响Ms点.     

Die magnetische Suszeptibilität flüssiger Übergangsmetallegierungen

Investigations on the magnetic susceptibility of alloys of the transition metals Fe, Co and Ni with the normal metals Au, (Cu), Zn, Ga and Ge were performed in the liquid state over the whole concentration range. These alloys show complicated phase diagrams, so that in the solid state a systematic investigation over the whole concentration range is not possible. The results are discussed with the existing models for the transition metal rich side and for impurities of transition metal in normal metals. A connection between the susceptibility and the density of states has been found, which allows to explain the behaviour of the susceptibility over the whole concentration range. The measurements of the susceptibility give some information about shape and position of the density of states on alloying.     

面心立方金属声子色散曲线的数值模拟

把分析型嵌入原子法（AEAM）和晶格动力学理论相结合,在三维布喇菲晶格振动模型的基础上模拟了面心立方金属Au、Ag、Pt、Cu和Ni沿[00ζ]、[0ζζ]、[ζζζ]和[0ζ1]4个对称方向的声子色散曲线.结果表明：模拟曲线与实验点线符合的较好,特别在低频附近二者几乎一致,而在纵波模（L）q=（001）2π/a,q=...