Atomistic modeling of segregation and bulk ordering in Ag-Au alloys

The bulk and surface properties of Ag-Au alloys, for the whole range of concentration and as a function of temperature, is studied by means of a simple modeling scheme using the Bozzolo-Ferrante-Smith method for alloys. Evidence for short-range order is found and explained, as well as its relationship with the experimentally observed segregation behavior.     

Atomistic modeling of Zn deposition on the low index faces of Cu

The formation process of Zn/Cu surface alloys is investigated using the Bozzolo-Ferrante-Smith (BFS) method for alloys. The effects of the crystallographic orientation on the deposition process, formation of surface alloys as a function of temperature and coverage, Zn surface migration, and interdiffusion in the Cu substrate, are modeled and discussed with atom-by-atom energy analyses and large scale simulations.     

Atomistic simulation of Fe deposition and alloy formation on Pt substrates

Fe-Pt alloys are of significant importance toward future applications of high-density magnetic recording media. In this work, we apply the BFS method for alloys to study the energetic pathway for subsurface Fe-Pt alloy formation upon deposition of Fe atoms on Pt(1 0 0), Pt(1 1 1), and vicinal Pt(9 9 7) substrates. The simulation results indicate preference for Fe atoms to occupy sites in the Pt subsurface layers and form an ordered alloy phase upon deposition on a low-index Pt surface. This behavior results in Pt surface segregation leading to nucleation of 3D Pt islands. However, the energetics behind deposition of Fe on Pt(9 9 7) indicate that Fe atoms prefer decoration of Pt step edges prior to formation of the ordered Fe-Pt surface alloy, where the ordered alloy is observed to form at the edges of the monoatomic surface steps. In each case presented here, the results are in agreement with experiment, and the formation of a Fe-Pt subsurface alloy is explained by a simple analysis emerging from the competition between BFS strain and chemical energy contributions.     

Modeling of the deposition of Ni and Pd on Mo(1 1 0)

Recent experimental work on the deposition of fcc metals on a bcc substrate motivates this atomistic modeling analysis of Ni and Pd deposition on Mo(1 1 0). A detailed atom-by-atom analysis of the early stages of growth, focusing on the formation of surface alloys and 3D islands is presented, identifying the interactions leading to each type of behavior. Further analysis describes the growth pattern as a function of coverage. Temperature effects are studied via Monte Carlo simulations using the Bozzolo-Ferrante-Smith (BFS) method for alloys for the energetics.     

Interfaces in Iron-Rich Ordered Fe-Al Alloys: An Atomic-Scale Simulation Study

The aim of this paper is to investigate the low-temperature structure of interfaces (the (3 1 0) [0 0 1] symmetrical tilt grain boundary (GB) and the (3 1 0) surface) in stoichiometric ordered Fe-Al alloys with B2 and DO₃ structures. In both alloys, (i) the GBs cannot be realistically described by geometrical models, (ii) GBs and surfaces show strong segregation effects. A simple independent-defect model cannot be applied: the interactions between point defects sometimes lead to results opposite to those predicted from the formation energies of isolated point defects. The excess energies and configurations of the most stable interface variants are determined. All interfaces show a tendency to Al segregation except the B2 GB for which the most stable structure is an Fe-rich one. The interface structures are more complex in the DO₃ than in the B2 alloy, with a high multiplicity of DO₃ configurations with close energies. Finally, values of the GB and surface energies are introduced into a Griffith model of brittle fracture, in order to assess the trends of both alloys to intergranular fracture. Comparisons are also drawn with the similar Ni-Al ordered alloys.     

Tensions superficielles d'alliages liquides binaires présentant un caractère dimmiscibilité: Al-Pb,Al-Bi,Al-Sn et Zn-Bi

Experimental measurements of surface tensions of Al-Pb, Al-Bi, Al-Sn, Zn-Pb and Zn-Bi alloys have been performed using two different methods (maximum bubble pressure and sessile drop).The experimental results are compared with those given in the literature. In addition, calculations of surface adsorption are made from Gibbs equation for Al-Pb and Zn-Bi alloys.     

Phase equilibrium of Cd_(1-x)Zn_xS alloys studied by first-principles calculations and Monte Carlo simulations

The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo(MC) simulations were used to study the phase diagrams of both wurtzite(WZ) and zinc-blende(ZB)Cd_(1-x)Zn_xS alloys.All formation energies are positive for WZ and ZB Cd_(1-x)Zn_xS alloys,which means that the Cd_(1-x)Zn_xS alloys are unstable and have a tendency to phase separation.For WZ and ZB Cd_(1-x)Zn_xS alloys,the consolute temperatures are 655 K and 604 K,respectively,and they both have an asymmetric miscibility gap.We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd_(0.5)Zn_(0.5)S alloys at different temperatures by MC simulations.We found that both WZ and ZB phases of Cd_(0.5)Zn_(0.5)S alloy exhibit phase segregation of Cd and Zn atoms at low temperature,which is consistent with the phase diagrams.     

Stability,electronic structures,and mechanical properties of Fe–Mn–Al system from first-principles calculations

The stability, electronic structures, and mechanical properties of the Fe–Mn–Al system were determined by firstprinciples calculations. The formation enthalpy and cohesive energy of these Fe–Mn–Al alloys are negative and show that the alloys are thermodynamically stable. Fe_3Al, with the lowest formation enthalpy, is the most stable compound in the Fe–Mn–Al system. The partial density of states, total density of states, and electron density distribution maps of the Fe–Mn–Al alloys were analyzed. The bonding characteristics of these Fe–Mn–Al alloys are mainly combinations of covalent bonding and metallic bonds. The stress-strain method and Voigt–Reuss–Hill approximation were used to calculate the elastic constants and moduli, respectively. Fe_(2.5)Mn_(0.5)Al has the highest bulk modulus, 234.5 GPa. Fe_(1.5)Mn_(1.5)Al has the highest shear modulus and Young's modulus, with values of 98.8 GPa and 259.2 GPa, respectively. These Fe–Mn–Al alloys display disparate anisotropies due to the calculated different shape of the three-dimensional curved surface of the Young's modulus and anisotropic index. Moreover, the anisotropic sound velocities and Debye temperatures of these Fe–Mn–Al alloys were explored.     

Physical and mathematical model of the surface segregation in binary alloys of transition metals

The surface segregation in binary alloys of transition metals based on platinum and palladium with different surface-face orientations are simulated via the electron-density functional method. The concentrations of the surface-active components of the binary alloys and displacements of the surface ion planes thereof are calculated self-consistently. The influence of surface segregation and lattice relaxation on the surface energy and electron work function on the surface of alloys of transition metals with various concentrations is investigated. The simulation results are compared with experimental data.     

Radiation-induced glide motion of interstitial clusters in concentrated alloys

We propose a mechanism for glide motion, i.e. one-dimensional (1D) migration, of interstitial clusters in concentrated alloys driven by high-energy particle irradiation. Interstitial clusters are fundamentally mobile on their respective 1D migration tracks, but in concentrated random alloys they are stationary at the position where the fluctuating formation energy achieves a local minimum. Irradiation changes the microscopic distribution of solute atoms through atomic displacement and recovery of the produced Frenkel pairs, which causes cluster 1D migration into a new stable position. In molecular dynamics simulations of interstitial clusters up to 217i in Fe–Cu alloys, stepwise 1D migration was observed under interatomic mixing or shrinkage of the cluster: a single 1D migration was induced by two exchanges per atom or cluster radius change by two interatomic distances. The 1D migration distance ranged up to several nanometers. We compared the frequency and distance of 1D migration with those for in situ observation using high-voltage electron microscopy, allowing for the extremely large rate of interatomic mixing and cluster shrinkage in the present simulation.     

Surface tension of liquid Cu-Ti binary alloys measured by electromagnetic levitation and thermodynamic modelling

The surface tension of liquid Cu-Ti alloys has been measured by using the containerless technique of electromagnetic levitation and theoretically calculated in the framework of the compound formation model. Measurements have been carried out on alloys covering the entire range of composition and over the temperature range 1275-2050 K. For all investigated alloys the surface tension can be described by a linear function of the temperature with negative slope.Due to the presence of different intermetallic compounds in the solid state the surface properties of liquid Cu-Ti alloys are satisfactory described by the compound formation model.     

Mössbauer study of the amorphous alloy with and without ion implanted

Amorphous alloys as a new magnetic materials have very important significance for both basic researches and applications. The CO, N ion-implanted amorphous Fe?B?Si?C alloys were studied by using X-ray diffraction, magnetic measurement and Mössbauer effect. It was shown that this amorphous alloys can be crystallized in different degree and in different phases by different kind and dose of implanted ions. The crystallization process was started in surface layer and then spread into interior.     

Equilibrium ordering properties of Au–Pd alloys and nanoalloys

Equilibrium configurations of bulk and surface Au–Pd alloys as well as of nanoalloy clusters are studied using Metropolis Monte Carlo importance sampling and the embedded atom method. The clusters contain about 1000 atoms. Three ordered bulk phases are predicted at low temperature, centred on compositions around 25%, 50%, and 75% Pd. The predicted order–disorder transition temperatures partially disagree with the available experimental results, but they are in good agreement with ab initio calculations. Surface enrichment in Au is systematically predicted, accompanied by partial subsurface enrichment in Pd, best enhanced around the equiatomic overall composition. The subsurface enrichment in Pd is suggested to play a decoupling role between surface and bulk conditions and, subsequently, ordered surface structures not induced by the order in the bulk are predicted at low temperatures. Clusters display similar segregation and ordering properties as flat infinite surfaces. However, the stability of the ordering at cluster surfaces is not globally characterized. The order–disorder transitions in the clusters occur at temperatures between 50 and 100 K lower than in the bulk. The disorder appears at the surface and proceeds to the core as the temperature is increased.     

Large-scale, density functional theory-based screening of alloys for hydrogen evolution

A general scheme for the screening of heterogeneous catalysts using density functional theory (DFT) calculations is presented, and the scheme is illustrated with a search for catalysts for the hydrogen evolution reaction. Simple techniques to estimate the activity of binary surface and bulk alloys for this reaction are described, and several computational tests for stability in reaction environments are presented. Careful application of these activities and stability criteria to a database of DFT calculations on ∼750 binary transition metal alloys leads to the identification of several surface and bulk alloys that are predicted to perform comparably to platinum, the canonical hydrogen evolution catalyst. This study marks the first use of full DFT calculations for high-throughput screening of transition metal catalysts.     

Step structure on the fivefold Al-Pd-Mn quasicrystal surface, and on related surfaces

We compare step morphologies on surfaces of Al-rich metallic alloys, both quasicrystalline and crystalline. We present evidence that the large-scale step structure observed on Al-rich quasicrystals after quenching to room temperature reflects equilibrium structure at an elevated temperature. These steps are relatively rough, i.e., have high diffusivity, compared to those on crystalline surfaces. For the fivefold quasicrystal surface, step diffusivity increases as step height decreases, but this trend is not obeyed in a broader comparison between quasicrystals and crystals. On a shorter scale, the steps on Al-rich alloys tend to exhibit local facets (short linear segments), with different facet lengths, a feature which could develop during quenching to room temperature. Facets are shortest and most difficult to identify for the fivefold quasicrystal surface.     

Metastable surface alloys produced by ion implantation,laser and electron beam treatment

Ion Implantation, Laser and Electron-beam Treatment (LET) of metals have been employed extensively to produce metastable surface alloys. Recent published work on implanted alloys is reviewed first. The dilute implanted alloys (solute concentration <10 at. %) are shown to lead to crystalline metastable solid solutions. At higher solute concentrations, an amorphous phase has been observed for several binary systems and recently for a ternary system. The physical mechanisms at play, are discussed in detail. A review of the surface alloys produced by LET of metals is then presented—with an emphasis on the mechanisms involved. In particular, general criteria governing formation of metastable solid solutions under LET are proposed and shown to have excellent agreement with available data on metals and Si.     

Quantitative Auger electron spectroscopy analysis of binary alloys with separate matrix correction factors for bulk and surface

A new method which takes into account the separate matrix correction factors for bulk and surface has been tried out for quantitative Auger electron spectroscopy analysis of binary alloys. The calculations use an iteration scheme. It has been applied to the Fe-Cr alloys studied at this Centre and the Auger electron spectroscopy data for the other alloy systems available in literature. The results are now more compatible with the expectation that the surface composition is different from the bulk.     

Influence of chromate, molybdate and tungstate on pit formation in chloride medium

It has been characterized and evaluated the 2024-T351 and 7050-T7451 aluminum alloys pitting corrosion in naturally aerated chloride aqueous solutions containing chromate, molybdate and tungstate. It has been carried out electrochemical and non-electrochemical immersion corrosion tests accompanied by surface metallography analysis using an optical microscopy. Chromate for the two alloys and in molybdate for 7050 has corrosion inhibiting effects, whereas tungstate promotes the pitting corrosion for these alloys. Quantitative surface analysis upon the alloys after immersion has indicated that pits are predominantly conical or quasi-conical and irregular. In general, pits have been wider than deep and the widest have been also the deepest. Despite inhibitor presence, when pits have been nucleated, they grow with the same intensity.     

Bulk and surface properties of liquid Al-Mg, Au-Sn, and Mg-Tl compound forming alloys

We have used phenomenological models based on statistical mechanics to study the bulk and surface properties of Au-Sn, Al-Mg, and Mg-Tl binary liquid alloys. Our study reveals that the three alloys are weakly ordered systems with the most stable intermetallic complexes at temperatures of 823 K, 1073 K and 923 K been AuSn, Al₃Mg₂ and Mg₄Tl, respectively. An analysis of Warren-Cowley short-range order parameter indicates that the weakest intermetallic compound is Al-Mg while Au-Sn is observed to be more chemically ordered than Mg-Tl. Furthermore, our surface properties calculations shows that Mg-atom and Sn-atom segregate to the surface over the whole concentration range of Al-Mg and Au-Sn alloys, respectively. In Mg-Tl, there is a competing effect between Tl-atom being drawn into the bulk and at the same time Tl-atom wanting to segregate to the surface over the whole concentration range.