A first-principles study aided with Monte Carlo simulations of carbon doped iron-manganese alloys

We have investigated the complex magnetic properties of Fe_1?x Mn _x C _y alloys by using an iterative combination of ab initio calculations and Monte Carlo simulations. The latter gives insight into finite temperature magnetism and allows to determine the critical temperature of magnetic phase transitions. We restrict the investigation to ordered systems with 25, 50 and 75% manganese and study the influence of carbon at octahedral interstitial sites on the magnetic properties. The combination of ab initio calculations with Monte Carlo simulations turns out to be a powerful tool to determine the complex magnetic structures, which originate from the competition of ferro- and antiferromagnetic interactions in the FeMn 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.     

Mechanical properties of Co-Si-B amorphous alloys

The ternary amorphous systems Co_xSi₅B_95?x with 7070Si _y B_30?y with 5<y<18 were studied for their mechanical properties at room temperature. Structure sensitive parameters as density, Young's modulus, micro-hardness and crystallization temperature were investigated as a function of Co and Si contents. The value of density increases with higher Co content but not linearly as for Co-B. Young's modulus, micro-hardness and crystallization temperature decrease with increasing Co concentration. The packing fractionη was calculated using 12-coordinated Goldschmidt atomic radii. It is shown that changes in the proportions of metalloids contents in the alloys have more significant influence on the atomic structure and therefore on the mechanical properties than changes of Co content. The maximum tensile elastic strain for the Co-Si-B system was estimated. Influence of magnetic moment on Young's modulus is discussed.     

Mechanical stability and thermodynamic properties of OsC from first-principles calculations

The elastic and thermodynamic characteristics of OsC crystal have been predicted through a method of density functional theory within the generalized gradient approximation (GGA). Compared with WC-type OsC, NaCl-type OsC is not only energy unfavorable but also mechanics unstable. The five independent elastic constants (C_ij), bulk modulus (B₀), the dependence of bulk modulus on temperature and pressure as well as the thermal expansion coefficient (α_V) at various temperatures for WC-type OsC are discussed. According to our calculations, WC-type OsC should be an ultra-incompressible material with high bulk modulus about 381 GPa. In addition, the bulk modulus will increase with increasing pressure while decrease with increasing temperature. The researches on the thermal expansion coefficient indicate that there will be a knee point during the process of thermal expansion coefficient variation versus increasing temperature. Our results may provide useful information for theoretical and experimental investigation of OsC.     

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.      

Specificity of stage III in electron-irradiated Fe-Cr alloys

It has been found that no typical features of stage III are traced in the resistivity recovery (RR) and positron lifetime (PL) data of electron-irradiated Fe-Cr alloys (4–10 at.%). None of the observed RR stages has shifted its temperature position with changing concentration of defects, which is characteristic of stage III. A new quantity was considered–the difference between RRs (DRR) of samples having different defect concentrations. The onset of free migration is indicated in the DRR plot by a peak, which corresponds in physical meaning to a partial (separated) RR peak of the free migration stage. Such a single peak was found in Fe-9Cr at 205–210?K and identified as the sign of stage III, however, the peak amplitude turned out inverted, i.e. it corresponded to a resistivity rise instead of the usual resistivity drop. In Fe-4Cr the peak amplitude is about zero. Such anomalous RR behaviour is related to a very high resistivity contribution of immobile di-vacancies formed in stage III. This contribution masks the resistivity reduction and makes stage III invisible in conventional RR spectra. Close PLs in mono- and di-vacancies make stage III poorly detectable by PL spectroscopy as well. The RR stage and PL increase at 220?K, considered earlier as the signs of stage III, are actually connected with the onset of long-range migration of interstitial atoms. Recombination and a release of mobile mono-vacancies resulted from this onset give rise, correspondingly, to a conventional RR stage and clearly detectable enlargement of the small vacancy aggregates formed in stage III.     

Magnetic cluster expansion simulation and experimental study of high temperature magnetic properties of Fe-Cr alloys

We present a combined experimental and computational study of high temperature magnetic properties of Fe-Cr alloys with chromium content up to about 20?at.%. The magnetic cluster expansion method is applied to model the magnetic properties of random Fe-Cr alloys, and in particular the Curie transition temperature, as a function of alloy composition. We find that at low (3-6?at.%) Cr content the Curie temperature increases with the increase of Cr concentration. It is maximum at approximately 6?at.% Cr and then decreases for higher Cr content. The same feature is found in thermo-magnetic measurements performed on model Fe-Cr alloys, where a 5?at.% Cr alloy has a higher Curie temperature than pure Fe. The Curie temperatures of 10 and 15?at.% Cr alloys are found to be lower than the Curie temperature of pure Fe.     

Thermodynamic properties of ternary alloys from Monte Carlo simulations

Methods are presented for obtaining both the integral and partial molar energies, entropies and free energies of the components in rigid ternary substitutional alloy systems from the one Monte Carlo simulation. Tests of the methods for some model systems are presented and discussed.     

Sulphidation-induced changes in the metallic phase of Fe-Cr alloys

The influence of sulphidation on the metallic phase in a series of Fe_100–x Cr _x alloys (x<15) was investigated by means of⁵⁷Fe Mössbauer spectroscopy. The results obtained gave evidence that the sulphidation at 1073 K is selective in the atmosphere of H₂/H₂S, with the partial pressure of sulphur ranging from 10^–7 to 10^–9 atm. Atx _cr=5.0(1) at.%, a change of the sulphidation preference occurs. Forx<5.0 at.%, the sulphidation results in an enrichment of the metallic phase in chromium, while forx> 5.0 at.%, in iron.     

体心立方固溶体合金中的"团簇+连接原子"结构模型

为体现固溶体合金中的溶质原子产生的化学短程序,文章提出了配位数为14的团簇在体心立方(bcc)点阵中的堆垛模式,并建立了基于bcc结构的"团簇+连接原子"结构模型,用团簇成分式[团簇](连接原子)_x表述. 此模型中,与基体组元具有相对大的负混合焓的溶质原子占据团簇心部,其他原子作为连接或者替代团簇壳层基体原子. 1 ∶1结构模型[团簇](连接原子)₁由于最大程度地保证了团簇与连接原子的近邻,构成了连接原子最有效的合金化方式. 在两个实用bcc固溶体合金体系中, 1 ∶1模型指导设计了低V含量的储氢合金 V₁和低弹性模量高强度的 Nb₁合金. 关键词： 体心立方固溶体成分设计 "团簇+连接原子"结构模型 Ti-Cr-V合金 Ti-Zr-Mo-Nb合金     

Structural, electronic, and optical properties of ZnOl_xSex alloys using first-principles calculations

The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnOl_xSex alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital （FP-LAPW ＋ lo） method in the rocksalt （B 1） and zincblende （B3） crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO1_xSex are evaluated in the range 0 〈 x 〈 1 using Wu-Cohen （WC） generalized gradient approximation （GGA） for the exchange-correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard＇s law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O 2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data.     

Melting curve of MgO from first-principles simulations

First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 < or = p < or = 135 GPa. The calculated LDA zero pressure melting temperature is T(LDA)m = 3110 +/- 50 K, in good agreement with the experimental data. The GGA zero pressure melting temperature T(GGA)m = 2575 +/- 100 K is significantly lower than the LDA one, but the difference between the GGA and the LDA is greatly reduced at high pressure. The LDA zero pressure melting slope is dT/dp approximately 100 K/GPa, which is more than 3 times higher than the currently available experimental one from Zerr and Boehler [Nature (London) 371, 506 (1994)]. At the core mantle boundary pressure of 135 GPa MgO melts at Tm = 8140 +/- 150 K.     

Mechanical properties of InAs/InP semiconductor alloys

The microindentation studies have been reported for undoped and doped InAs/InP semiconductor alloys grown by metal organic vapor phase epitaxy (MOVPE). It was found that the microhardness value increases with increase of applied load and attains a constant value for further increase in the load. The mechanical properties like, fracture toughness, brittleness index, fracture surface energy and indentation size effect coefficient were determined using the microhardness value. The indented samples were etched in H₂SO₄:H₂O₂:H₂O of the ratio of (1:1:1) for 30 s. This reveals the dislocation rosette patterns generated around the edges of the indentation on subsequent etching process.     

Site preference and elastic properties of ternary alloying additions in B2 YAg alloys by first-principles calculations

First-principles calculations were preformed to study the site preference behavior and elastic properties of 3d (Ti–Cu) transition-metal elements in B2 ductility YAg alloy. In YAg, Ti is found to occupy the Y sublattice whereas V, Cr, Co, Fe, Ni and Cu tend to substitute for Ag sublattice. Due to the addition of 3d transition metals, the lattice parameters of YAg is decreased in the order: V<Cu<Cr<Ni<Co<Fe<Ti. The calculated elastic constants show that Cr, Fe, Co and Cu can improve the ductility of YAg alloy, and Fe is the most effective element to improve the ductility of YAg, while Ti, Ni and V alloying elements can reduce the ductility of YAg alloy, especially, V transforms ductile into brittle for YAg alloy. In addition, both V and Ni alloying elements can increase the hardness of YAg alloy, and Y₈Ag₇V is harder than Y₈Ag₇Ni.     

Mechanical and electrical properties of supersaturated Mg based alloys

Isothermal annealing of creep resistant Mg-6 wt. % Y-3 wt. % Nd and Mg-6 wt. % Y-3 wt. % Nd-0·4 wt. % Zr in the temperature range 150–350 °C was investigated by hardness testing. The observed hardness changes are ascribed to a rearrangement of solutes (most probably of yttrium atoms). An attempt was made to study this rearrangement of solute atoms by electrical resistance and differential scanning calorimetry measurements.