First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties

The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.

First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys

The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.

Development of high-strength magnesium alloys with excellent ignition-proof performance based on the oxidation and ignition mechanisms: A review

High reactivity and ease of ignition are the major obstacles for the application of Mg alloys in aerospace.Thus,the ignition mechanisms of Mg alloys should be investigated systematically,which can guide the ignition-proof alloy design.This article concludes the factors influencing the ignition resistance of Mg alloys from oxide film and substrate microstructure,and also the mechanisms of alloying elements improving the ignition resistance.The low strength is another reason restricting the development of Mg alloys.Therefore,at the last section,Mg alloys with the combination of high strength and good ignition-proof performance are summarized,including Mg-Al-Ca based alloys,SEN(Mg-Al-Zn-Ca-Y)alloys as well as Mg-Y and Mg-Gd based alloys.Besides,the shortages and the future focus of theses alloys are also reviewed.The aim of this article is to promote the understanding of oxidation and ignition mechanisms of Mg alloys and to provide reference for the development of Mg alloys with high strength and excellent ignition-proof performance at the same time.

Hot deformation behavior of novel high-strength Mg-0.6Mn-0.5Al-0.5Zn-0.4Ca alloy

The hot compression behavior of as-extruded Mg-0.6Mn-0.5Al-0.5Zn-0.4Ca alloy was studied on a Gleeble-3500 thermal simulation machine.Experiments were conducted at temperatures ranging from 523 to 673 K and strain rates ranging from 0.001 to 1 s^(-1).Results showed that an increase in the strain rate or a decrease in deformation temperature led to an increase in true stress.The constitutive equation and processing maps of the alloy were obtained and analyzed.The influence of deformation temperatures and strain rates on microstructural evolution and texture was studied with the assistance of electron backscatter diffraction(EBSD).The as-extruded alloy exhibited a bimodal structure that consisted of deformed coarse grains and fine equiaxed recrystallized structures(approximately 1.57μm).The EBSD results of deformed alloy samples revealed that the recrystallization degree and average grain size increased as the deformation temperature increased.By contrast,dislocation density and texture intensity decreased.Compressive texture weakened with the increase in the deformation temperature at the strain rate of 0.01 s-1.Most grains with{0001}planes tilted away from the compression direction(CD)gradually.In addition,when the strain rate decreased,the recrystallization degree and average grain size increased.Meanwhile,the dislocation density decreased.Texture appeared to be insensitive to the strain rate.These findings provide valuable insights into the hot compression behavior,microstructural evolution,and texture changes in the Mg-0.6Mn-0.5Al-0.5Zn-0.4Ca alloy,contributing to the understanding of its processing-microstructure-property relationships.

First-principles calculations of structural,elastic and electronic properties of(TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure

To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate the structural,elastic,and electronic properties of this alloy at different pressures.The results show that the calculated equilibrium lattice parameters are consistent with the experimental results,and that the normalized structural parameters of lattice constants and volume decrease whereas the total enthalpy differenceΔE and elastic constants increase with increasing pressure.The(TaNb)0.67(HfZrTi)0.33 alloy exhibits mechanical stability at high pressures lower than 400 GPa.At high pressure,the bulk modulus B shows larger values than the shear modulus G,and the alloy exhibits an obvious anisotropic feature at pressures ranging from 30 to 70 GPa.Our analysis of the electronic structures reveals that the atomic orbitals are occupied by the electrons change due to the compression of the crystal lattices under the effect of high pressure,which results in a decrease in the total density of states and a wider electron energy level.This factor is favorable for zero resistance.

First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements

First-principles calculations have been carried out to investigate the effects of alloying elements（Zn, Li, Y and Sc） on the electronic structure, elastic and thermal properties of Mg solid solution. The calculated cohesive energies show that Mg-Sc has the highest structural stability. The calculations of the densities of states（DOS） and electronic charge density difference indicate that Mg-Y（Sc） alloys have very strong covalent bonding due to a very strong Mg p-Y（Sc） d hybridization. The bulk modulus B, shear modulus G, Young＇s modulus E and Poisson ratio ν are derived using Voigt-Reuss-Hill（VRH） approximation. The results show that all the alloys can exhibit ductile properties at 2.77 at% R, and Mg-Zn（Li） alloys have the better ductility and plasticity. In the end, the Debye temperature and isochoric heat capacity are also calculated and discussed.

Microstructure,Elastic Modulus and Tensile Properties of Ti-Nb-O Alloy System

In the present study Ti-Nb binary alloy system was chosen because it has excellent biocompatibility as well as reasonable mechanical properties,aiming at understanding oxygen content on microstructural formation, elastic modulus and tensile properties in Ti-Nb alloy system.Small alloy buttons of 50 mm in diameter were prepared by arc melting on a water-cooled copper hearth under an argon gas atmosphere with a non-consumable tungsten electrode.The button ingots were then heat treated in a vacuum atmosphere at 1273 K for 0.5 h followed by water quenching in a specially designed heat treatment furnace.Microstructure,elastic modulus and tensile properties were investigated in order to understand the effect of oxygen content in quenched Ti- Nb alloy system.The orthorhombic structuredα″martensite was changed to bcc structuredβ-phase with increasing Nb content.Interestingly,it was found that oxygen makesβ-phase stable in quenched Ti-Nb alloy system.Elastic modulus values were sensitive to phase stability of constituent phases.Yield strength increased with increasing oxygen content.Details will be explained by phase formation and stability behavior.

Elastic properties of Nb-based alloys by using the density functional theory

A first-principles density functional approach is used to study the electronic and the elastic properties of Nb15X （X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W） alloys. The elastic constants cn and c12, the shear modulus CI, and the elastic modulus E（lOO） are found to exhibit similar tendencies, each as a function of valence electron number per atom （EPA）, while c44 seems unclear. Both cu and c12 of Nb15X alloys increase monotonically with the increase of EPA. The C/ and E000） also show similar tendencies. The elastic constants （except c44） increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti（Zr, Hf） to V（Ta） then to Cr（Mo, W）, the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr（Mo, W） alloys. Under uniaxial {100） tensile loading, alloyed elements with less （more） valence electrons decrease （increase） the ideal tensile strength.

Alloying effects of V on stability,elastic and electronic properties of TiFe2 via first-principles calculations

The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe_2 to form the intermetallic Ti_4Fe_7(V).The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe_2 would be improved with the addition of V.By discussing the percentage of elastic anisotropy,anisotropy in linear bulk modulus and directional dependence of elastic modulus,it is revealed that the anisotropy of TiFe_2 and Ti_4Fe_7(V) is small.Finally,the density of states,charge density distribution and Mulliken population for TiFe_2 and Ti_4Fe_7(V) were calculated,suggesting there is a mixed bonding with metallic,covalent and ionic nature in TiFe_2 and Ti_4Fe_7(V) compounds.These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe_2 is the weakened bonding of covalent feature between Ti and V atoms.

Effect of elastic strain energy on grain growth and texture in AZ31 magnesium alloy by phase-field simulation

A phase-field model is modified to investigate the grain growth and texture evolution in AZ31 magnesium alloy during stressing at elevated temperatures. The order parameters are defined to represent a physical variable of grain orientation in terms of three angles in spatial coordinates so that the grain volume of different order parameters can be used to indicate the texture of the alloy. The stiffness tensors for different grains are different because of elastic anisotropy of the magnesium lattice. The tensor is defined by transforming the standard stiffness tensor according to the angle between the （0001） plane of a grain and the direction of applied stress. Therefore, different grains contribute to different amounts of work under applied stress. The simulation results are well-explained by using the limited experimental data available, and the texture results are in good agreement with the experimental observations. The simulation results reveal that the applied stress strongly influences AZ31 alloy grain growth and that the grain-growth rate increases with the applied stress increasing, particularly when the stress is less than 400 MPa. A parameter （△d） is introduced to characterize the degree of grain-size variation due to abnormal grain growth; the △d increases with applied stress increasing and becomes considerably large only when the stress is greater than 800 MPa. Moreover, the applied stress also results in an intensive texture of the 〈0001〉 axis parallel to the direction of compressive stress in AZ31 alloy after growing at elevated temperatures, only when the applied stress is greater than 500 MPa.

EFFECT OF AGING ON INTERNAL FRICTION,ELASTIC MODULUS AND MECHANICAL PROPERTIES OF TERNARY Mn-Cu-Al ALLOYS

Internal friction and elastic modulus of ternary Mn-Cu-Al alloys containing 56—60 wt-% Mn,0-3.59 wt-% Al were measured with acoustic frequency,1 kHz,in the tempera- ture range of-150 to 150℃.It was found that when the specimen was aged in the temperature range under the spinodal curve within the miscibility gap(400—500℃),the internal fric- tion increases with an increase of the aging time and reaches a maximum value at a certain ag- ing time which is shorter with a higher aging temperature.Two internal friction peaks which did not appear before the aging were observed above room temperature after a definite aging time.These are respectively the martensitic tranformation peak and the relaxation peak orig- inating from the stress-induced movement of the twin boundaries.The former peak shifts to- ward higher temperatures with an increase of the aging time,whereas the relaxation peak ap- pearing at 15℃,is independent of the aging time and temperature.The activation energy as- sociated with the relaxation peak was found to be 0.56 eV which is about the same as that of the relaxation peak in binary alloy containing 90 wt-% Mn.It was also found that the hardness,strength and the brittleness of the specimen increase when aged below the spinodal curve within the miscibility gap.The addition or Al enhances the strength but reduces the in- ternal friction of the specimen.A choice of suitable aging time and temperature can give an optimum compromise of high strength and high internal friction.Analysis of experimental re- sults suggests that spinodal decomposition leads to Mn-rich zones in the specimen and thus causes the phase transformation and the change of mechanical properties of the specimen.

First-principles Investigation of the Structural, Electronic and Elastic Properties of Al_2Ca and Al_4Sr Phases in Mg-Al-Ca(Sr) Alloy

First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2Ca and Al4Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2Ca has the strongest alloying ability, and Al4Sr has the highest structural stability. The densities of states （DOS）, Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.

First-principles Study of Electronic Structures,Elastic Properties and Thermodynamics of the Binary Intermetallics in Mg-Zn-Re-Zr Alloy

The electronic structures,elastic properties and thermodynamics of MgZn_2,Mg_2Y and Mg_2 La have been determined from the first-principle calculations.The calculated heats of formation and cohesive energies show that Mg_2La has the strongest alloying ability and structural stability.The structural stability mechanism is also explained through the electronic structures of these phases.The ionicity and metallicity of the phases are estimated.The elastic constants are calculated;the bulk moduli,shear moduli.Young's moduli,Poisson's ratio value and elastic anisotropy are derived:and the brittleness.plasticity and anisotropy of these phases are discussed.Gibbs free energy,Debye temperature and heat capacity are calculated and discussed.

Microstructure Distribution Characteristics of High-Strength Aluminum Alloy Thin-Walled Tubes during Multi-Passes Hot Power Backward Spinning Process

The microstructure of the thin-walled tubes with high-strength aluminum alloy determines their final forming quality and performance. This type of tube can be manufactured by multi-pass hot power backward spinning process as it can eliminate casting defects, refine microstructure and improve the plasticity of the tube. To analyze the microstructure distribution characteristics of the tube during the spinning process, a 3D coupled thermo-mechanical FE model coupled with the microstructure evolution model of the process was established under the ABAQUS environment. The microstructure evolution characteristics and laws of the tube for the whole spinning process were analyzed. The results show that the dynamic recrystallization is mainly produced in the spinning deformation zone and root area of the tube. In the first pass, the dynamic recrystallization phenomenon is not obvious in the tube. With the pass increasing, the trend of dynamic recrystallization volume percentage gradually increases and extends from the outer surface of the tube to the inner surface. The fine-grained area shows the states of concentration, dispersion, and re-concentration as the pass number increases. .

Influence of Nb and Mo contents on phase stability and elastic property of β-type Ti-X alloys

The energetic, electronic structure and elastic property of β-type Ti1-xXx (X=Nb and Mo, x=0.041 7, 0.062 5, 0.125 0, 0.187 5, 0.250 0, 0.312 5 and 0.375) binary alloys were calculated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. The elastic moduli of the polycrystals for these Ti1-xXx alloys were calculated from the elastic constants of the single crystal by the Voigt-Reuss-Hill averaging method. Based on the calculated results, the influence of X content on the phase stability and elastic property of β-type Ti1-xXx alloys was investigated. The results show that the phase stability, tetragonal shear constant C′, bulk modulus, elastic modulus and shear modulus of β-type Ti1-xXx alloys increase with an increase of X content monotonously. When the valence electron number of β-type Ti1-xXx alloys is around 4.10, i.e. the content of Nb is 9.87% (molar fraction) in the Ti-Nb alloy and Mo is 4.77% (molar fraction) in Ti-Mo alloy, the tetragonal shear constant is nearly zero. The Ti1-xXx alloys achieve low phase stability and low elastic modulus when the tetragonal shear constant reaches nearly zero. In addition, the phase stability of β-type Ti1-xXx alloys was discussed together with the calculated electronic structure.

INFLUENCE OF COLD-WORKING AND HEAT TREATING ON ELASTIC PROPERTIES OF Nb AND Nb-BASE ALLOYS

The elastic limit of single-phase alloy Nb-2Mo-2Zr-1Ti is higher as recovered state in comparison with as cold-rolled or recrystallized one.For Nb-40Ti-5.5AI alloy of age-hardening type,the elastic limit is lower as cold-rolled state,but increases considerably after proper aging.However,its elastic modulus changes no more,so the stored-energy (σ_e^2/E)may raise significantly.The temperature dependence on elastic modulus for pure Nb as intensely cold-worked or recrystallized state is anomalous.This anomaly may disap- pear after recovered treatment of intensely cold-worked state at 600℃ for 4 h.and may change no more after that of recrystallized state.The anomalous behaviour of elasticity was also discussed on the non-magnetic Nb.

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd_3

Embedded-atom method （EAM） potentials are used to investigate the effects of alloying （e.g. 3d-metals） on the trends of elastic and thermodynamic properties for CuPd3 alloy. Our calculated lattice parameter, cohesive energy, and elastic constants of CuPd3 are consistent with the available experimental and theoretical data. The results of elastic constants indicate that all these alloys are mechanically stable. Further mechanical behavior analysis shows that the additions of Cr, Fe, Co, and Ni could improve the hardness of CuPd3 while V could well increase its ductility. Moreover, in order to evaluate the thermodynamic contribution of 3d-metals, the Debye temperature, phonon density of states, and vibrational entropy for CuMPd6 alloy are also investigated.

The structural,elastic,and electronic properties of Zr_x Nb_(1-x)C alloys from first principle calculations

The structural, elastic, electronic, and thermodynamic properties of ZrxNbl xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr~.Nb1 xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus （215 GPa） and a higher bulk modulus （294 GPa）, with a Zr composition of 0.21. Meanwhile, the Zr0.2! Nb0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing.

Structural, elastic, phonon and electronic properties of a MnPd alloy

The structural, elastic, phonon and electronic properties of a MnPd alloy have been investigated using the first- principles calculation. The calculated lattice constants and electronic structure agree well with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 （PM-B2） phase to the antiferromagnetic L10 （AFM-L10） phase through the intermediate paramagnetic L10 （PM-L10） phase has been explored theoretically. The obtained negative shear modulus C＇ - （C11 - C12）/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for the PM-L10 and AFM-L10 phases indicate that they are dynamically stable. However, the AFM-L10 phase is energetically most favorable according to the calculated total energy order, so the PM-L10 -＋AFM-L10 transition is caused by the magnetism rather than the electron-phonon interaction. Additionally, the AFM-L10 state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanically stable, thus is the low temperature phase.

Microscopic phase-field simulation coupled with elastic strain energy for precipitation process of Ni-Cr-Al alloys with low Al content

The precipitation process of Ni-Cr-Al alloy with low Al content was studied at atomic scale based on the microscopicphase-field kinetic model coupled with elastic strain energy.The aim is to investigate the effect of elastic strain energy onprecipitation mechanism and morphological evolution of the alloy.The simulation results show that in the early stage of precipitation,D022 phase and L12 phase present irregular shape,and they randomly distribute in the matrix.With the progress of aging,L12 phaseand D022 phase change into the quadrate shape and their orientations become more obvious.In the later stage,L12 phase and D022phase present quadrate shape with round corner and align along the[100]and[010]directions,and highly preferential selectedmicrostructure is formed.The mechanism of early precipitation of L12 phase in Ni-17%Cr-7.5%Al(mole fraction)alloy is the mixedstyle of non-classical nucleation growth and spinodal decomposition and the D022 phase is the spinodal decomposition.Themechanisms of early precipitation of L12 phase and D022 phase in Ni-12.5%Cr-7.5%Al alloy are both the non-classical nucleationand growth.The coarsening process follows the rule of preferential selected coarsening.