First-principles study of phase stability and electronic properties of RhZr

First-principles calculations were carried out to investigate the structural stabilities and electronic properties of RhZr.The plane wave based pseudopotential method was used,in which both the local density approximation（LDA） and the generalized gradient approximation（GGA） implanted in the CASTEP code were employed.The internal positions of atoms in the unit cell were optimized and the ground state properties such as lattice parameter,density of state,cohesive energies and enthalpies of formation of ortho-RhZr and cubic-RhZr were calculated.The calculation results indicate that ortho-RhZr can form more easily than cubic-RhZr and the ortho-RhZr is more stable than cubic-RhZr.The density of states（DOS） reveals that the strong bonding in the Rh-Zr and Rh-Rh or Zr-Zr interaction chains accounts for the structural stability of ortho-RhZr and the hybridization between Rh-4d states and Zr-4d states is strong.

First Principles Investigation of Electronic Property and High Pressure Phase Stability of SrnN

An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that Stun undergoes a pressure-induced phase transition from NaCl-type （B1） to CsCl-type structure （B2） at 117 GPa. The elastic constants of Stun satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants.

Phase stability,elastic properties and electronic structures of Mg-Y intermetallics from first-principles calculations

The phase stability,elastic properties and electronic structures of three typical Mg-Y intermetallics including Mg_(24)Y_(5),Mg_(2)Y and MgY are systematically investigated using first-principles calculations based on density functional theory.The optimized structural parameters including lattice constants and atomic coordinates are in good agreement with experimental values.The calculated cohesive energies and formation enthalpies show that either phase stability or alloying ability of the three intermetallics is gradually enhanced with increasing Y content.The single-crystal elastic constants C_(ij) of Mg-Y intermetallics are also calculated,and the bulk modulus B,shear modulus G,Young's modulus E,Poisson ratio v and anisotropy factor A of polycrystalline materials are derived.It is suggested that the resistances to volume and shear deformation as well as the stiffness of the three intermetallics are raised with increasing Y content.Besides,these intermetallics all exhibit ductile characteristics,and they are isotropic in compression but anisotropic to a certain degree in shear and stiffness.Comparatively,Mg_(24)Y_(5) presents a relatively higher ductility,while MgY has a relatively stronger anisotropy in shear and stiffness.Further analysis of electronic structures indicates that the phase stability of Mg-Y intermetallics is closely related with their bonding electrons numbers below Fermi level.Namely,the more bonding electrons number below Fermi level corresponds to the higher structural stability of Mg-Y intermetallics.

Effects of Ru on the microstructure and phase stability of a single crystal superalloy

Two experimental single crystal superalloys, the Ru-free alloy and the Ru-containing alloy with [001 ] orientation, were cast in a directionally solidified furnace, while other alloying element contents were kept unchanged. The effects of Ru on the microstructure and phase stability of the single crystal superalloy were investigated, y＇ directional coarsening and rafting were observed in the Ru-free alloy and Ru-containing alloy after long-term aging at 1070~C for 800 h. Needle-shaped o topologically close packed （TCP） phases precipitated and grew along the fixed direction in both the alloys. The precipitating rate and volume fraction of TCP phases decreased significantly by adding Ru. The compositions ofy and y＇ phases measured using an energy-dispersive X-ray spectroscope （EDS） in transmission electron microscopy （TEM） analysis showed that the addition of Ru lessened the partition ratio of TCP forming elements, Re, W and Mo, and decreased the satu- ration degrees of these elements in y phase, which can enable the Ru-containing alloy to be more resistant to the formation of TCP phases. It is indicated that the addition of Ru to the Ni-based single crystal superalloy with high content of the refractory alloying element can enhance phase stability.

Influence of MgO/MgCl_2 Molar Ratio on Phase Stability of Magnesium Oxychloride Cement

Formation, solution and phase change of hydration products in MgO-MgCl2-H2O system was studied with thermodynamics method, and resistance to water immersion and phase change of magnesium oxychloride cement with different MgO/MgCl2 molar ratio was experimented. The results show that pH value of immersion solution of cement paste has a remarkable influence on phase stability of hydration products. A higher pH value leads to a lower solubility and a better phase stability of hydration products. When the solution pH value is higher than 10.37, the precipitation of much Mg（OH）2 crystal induces a worse phase stability of hydration products. With the increasing MgO/MgCl2 molar ratio （lower than 6）, the more amount of MgO in the hydration products enhances the alkalinity of solution and the phase stability is improved. However, when the MgO/MgCl2 molar ratio is higher than 6 and the excessive MgO exsits in the hydration products, the cement paste may be damaged by the excessive crystallization stress of a great deal of Mg（OH）2 formation.

Phase stability,electronic,elastic and thermodynamic properties of Al-RE intermetallics in Mg-Al-RE alloy:A first principles study

Electronic structure and elastic properties of Al_(2)Y,Al_(3)Y,Al_(2)Gd and Al_(3)Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The ground state energy and elastic constants of each phase were calculated,the formation enthalpy(ΔH),bulk modulus(B),shear modulus(G),Young's modulus(E),Poisson's ratio(ν)and anisotropic coefficient(A)were derived.The formation enthalpy shows that Al_(2)RE is more stable than Al_(3)RE,and Al-Y intermetallics have stronger phase stability than Al-Gd intermetallics.The calculated mechanical properties indicate that all these four intermetallics are strong and hard brittle phases,it may lead to the similar performance when deforming due to their similar elastic constants.The total and partial electron density of states(DOS),Mulliken population and metallicity were calculated to analyze the electron structure and bonding characteristics of the phases.Finally,phonon calculation was conducted,and the thermodynamic properties were obtained and further discussed.

Cr doping effect in B-site of La_(0.75)Sr_(0.25)MnO_3 on its phase stability and performance as an SOFC anode

La0.75Sr0.25CryMn1-yO3 （LSCM） （y = 0.0-0.6） composite oxides were synthesized by a complexing process of combining ethylene diamine tetraacetic acid （EDTA） and citrate. X-ray diffraction （XRD）, temperature-programmed reduction, electrical conductivity, I-V polarization, and impedance spectroscopy were conducted to investigate the Cr doping effect of La0.75Sr0.25MnO3 on its phase stability and electrochemical performance as a solid-oxide fuel cell （SOFC） anode. The chemical and structural stabilities of the oxides increased steadily with increasing Cr doping concentration, while the electrical conductivity decreased on the contrary. At y 〉 0.4, the basic perovskite structure under the anode operating condition was sustained. A cell with 0.5-ram-thick scandia-stabilized zirconia electrolyte and La0.75Sr0.25CryMn1-yO3 anode delivered a Dower density of -15 mW-cm^-2 at 850℃.

Phase Stability and Reactions of Subducting CaCO_(3)under Upper Mantle Conditions

CaCO_(3)is an important component of marine sediments and one of the major deep-carbon carriers at subduction zones.Some subducted CaCO_(3)can be dissolved in subduction fluids and recycled back to the surface via arc volcanoes degassing.At the same time,there still remain large amounts of CaCO_(3)and its reaction products,which could be further transported into Earth's deep interior.These internal processes link atmosphere,hydrosphere and biosphere with the deep solid Earth,modifying the environments of our planet.In this review,we summarize current understanding from high pressure-temperature experiments and field petrological observations on the physical and chemical properties of CaCO_(3).In particular,the phase stability and reactions of CaCO_(3)largely control the migration and reservation of oxidized carbon in subducting slabs.Finally,we present several critical but unsolved questions on CaCO_(3)subducting in the deep mantle.

EXPERIMENT AND THERMODYNAMIC ANALYSIS ON THE PHASE STABILITY OF LOW ACTIVATION Fe-Cr-Mn(W,V) ALLOY

Phase stability of four different chemical component Fe-Cr-Mn(W, V) alloys are investigated by experimental method and thermodynamic model in this paper. It is indicated that the main phase of four alloys after aged under 623, 673, 773K for 200h are austenitic phase. The results of Thermo-Calc, which are based on Gibbs energy, show that the phases of four alloys under ihe same temperature as experimental method are single austenitic phase. The results of experimental method and Thermo-Calc agree well.

First-principles investigation of the phase stability of MgAl_2 compounds

First-principles have been calculated to investigate the phase stabilities of the intermetallic phase of MgAl2 compounds by electronic structures and the charge distribution maps. The first-prin- ciples employed the norm-conserving pseudo potential density functional method. They were calcu- lated both with the Ceperley and Alder data as parameterized by Perdew and Zunger（CA-PZ） of local-density approximation （LDA） and with the Perdew Burke Eruzerh （PBE） form of gradient-corrected approximation （GGA）. A better method was found by comparing results from these two ultrasoft pseudo potentials. The present calculations indicate that LDA is better than GGA compared with references. This work also compared the lattice parameters, cohesive energy, formation enthalpy and electronic structure between theoretical results and experimental measurements （where available ）. The calculations indicate that the unit cell volume get smaller after optimized and cohesive energy and formation enthalpy of C14 structure is the highest. The calculated structures are stable and the stability is aligned as C36 〈 C15 〈 C14.

Site 0ccupancy of Alloying Elements and Their Effects on the D0_3 Phase Stability in Fe_3Al

The effects of ternary solutes Ti, Co, V, Cr, Ta, W and Mo on the D03 phase 5tability of Fe3Alintermetallics are investigated by tight-binding linear Muffin-tin orbitaI method. The predictedsite preference5 of these elements in Fe3AI are in agreement with the experimental observations.The calculated Iocal magnetic moment of Fe3AI is identical to the experimentaI. ln addition, itis found that the D03 phase stability of Fe3AI doped with Ti, V, Co and Cr depends on 'energygap- of energy band near Fermi level. while the D03 phase stability of Fe3AI doped with Ta, Wand Mo may be affected by Madelung energy.

Phase stability in an austenitic Fe-Cr-Mn (W,V) alloy

By means of deformation and long term aging, the stability and phaseequilibrim characteristic of the C + N synthetically strengthening austenitic Fe-Cr-Mn (W, V) alloywere investigated. Experimental results indicate that he austenitic alloy remains stability and nogamma - > alpha transformation occurs under 500 deg C. Synthetic addition of C and N cause thegrains to refine and powerfully retards formation of epsilon martensite and precipitation of sigmaphase. M_s point is elevated with long term aging at elevated temperature (500-700 deg C) due to alarge number of strain induced carbides precipitate. Along with accelerated decomposition of straininduced alpha' martensite and occurrence of recrystallization gamma - > alpha transformation andsigma phase precipitation are promoted s that austenite becomes unstable.

Evolution of microstructure and phase composition of Ti-3Al-5Mo-4.5V alloy with varied β phase stability

The microstructure evolution and phase composition of an α+β titanium alloy, Ti-3Al-5Mo-4.5V(wt.%),have been investigated. Electron probe micro analysis(EPMA) quantitative results manifest that the stability of β phase decreases with increasing quenching temperature, which is influenced by the significant variation of β-stabilizing elements concentration. Detailed microstructure analysis shows that the β→ωphase transformation does occur when quenching at 750℃ and 800 ℃. The ω-reflections change from incommensurate ω-spots(750 ℃) to ideal ω-spots(800 ℃) as the β stability of the alloy decreases. Further the decrease of β phase stability encourages the formation of athermal α " martensite, which has the following orientation relationships: [111]β//[110]α",[100]p//[100]α " and [-110]p//[00-1]α" with respect to the β matrix.

Mechanical properties and deformation mechanisms of Ti-3Al-5Mo-4.5V alloy with varied β phase stability

Evolution of deformation mechanisms and mechanical properties of Ti-3Al-5Mo-4.5V alloy with different β phase stability have been systematically investigated. β phase stability alteration is achieved through quenching temperature variation from dual α+β field(700℃) to single β field(880℃). Tensile tests at ambient temperature show that apparent yield strength of the alloy experiences an abrupt decrease followed by a significant increase from 700℃ to 880℃. Work hardening behavior is characterized by transition from the initial two-regime feature to the three-stage outlook. Concurrently, the maximum working hardening rate drops from 14000 MPa to 3000 MPa, which is concurrent with the shrinking volume fraction of primary a phase. Detailed discussion about the relationship between deformation mechanisms and β phase stability has been outlined.

Amorphous phase stability of NbTiAlSiNx high-entropy films

In this study, high-entropy films with the compo- sition of NbTiA1SiNx were prepared by a reactive direct current （DC） magnetron sputtering technique, with different nitrogen flow rates （0, 4 and 8 ml.min^-1）. The microstructures and properties were characterized by X-ray diffraction （XRD）, scanning electron microscopy （SEM）, high-resolution transmission electron microscopy （HRTEM）, nano-indenter and spectrophotometer. All of the as-deposited NbTiA1SiNx films are shown to have an amorphous structure, and the films exhibit high thermal stability up to 700℃. The maximum hardness and modulus values of the films reach 20.5 GPa （4 ml.min-1） and 206.8 GPa （0 ml.min^-l）, respectively. The films exhibit high absorption of the solar energy in the wavelength of 0.3-2.5 pm, which indicates that NbTiA1SiNx nitride film is a potential candidate solar selective absorbing coating for high-temperature photo-thermal conversion in the concentrated solar power project.

Mechanical Properties and Phase Stability of WTaMoNbTi Refractory High-Entropy Alloy at Elevated Temperatures

High-temperature structural metals remain in high demand for aerospace aircraft,gas turbine engines,and nuclear power plants.Refractory high-entropy alloys(RHEAs)with superior mechanical properties at elevated temperatures are promising candidates for high-temperature structural materials.In this work,a WTaMoNbTi RHEA with adequate room temperature plasticity and considerable strength at 1600℃was fabricated by vacuum arc-melting.The room temperature fracture strain of the as-cast WTaMoNbTi RHEA was 7.8%,which was about 5.2 times that of the NbMoTaW alloy.The alloy exhibited a strong resistance to high-temperature softening,with a high yield strength of 173 MPa and compressive strength of 218 MPa at 1600℃.The WTaMoNbTi RHEA possessed excellent phase stability in the range of room temperature to 2000℃.The dendritic grains grew into equiaxed grains after compression test at 1600℃due to the dynamic recrystallization process at high temperature.This work presents a promising high-temperature structural material that can be applied at 1600℃.

Phase thermal stability and mechanical properties analyses of(Cr,Fe,V)–(Ta,W)multiple-based elemental system using a compositional gradient film

High-entropy alloys(HEAs)generally possess complex component combinations and abnormal properties.The traditional methods of investigating these alloys are becoming increasingly inefficient because of the unpredictable phase transformation and the combination of many constituents.The development of compositionally complex materials such as HEAs requires high-throughput experimental methods,which involves preparing many samples in a short time.Here we apply the high-throughput method to investigate the phase evolution and mechanical properties of novel HEA film with the compositional gradient of(Cr,Fe,V)-(Ta,W).First,we deposited the compositional gradient film by co-sputtering.Second,the mechanical properties and thermal stability of the(Cr0.33Fe0.33V0.33)x(Ta0.5W0.5)100−x(x=13-82)multiplebased-elemental(MBE)alloys were investigated.After the deposited wafer was annealed at 600℃for 0.5 h,the initial amorphous phase was transformed into a body-centered cubic(bcc)structure phase when x=33.Oxides were observed on the film surface when x was 72 and 82.Finally,the highest hardness of as-deposited films was found when x=18,and the maximum hardness of annealed films was found when x=33.

Phase stability and magnetic performance of nanocrystalline Sm-Co supersaturated solid solution

A new type of Sm-Co supersaturated solid solution has been developed with a stabilized TbCuT-type structure. The high-Co single phases were stabilized in a wide temperature range in the prepared SmCo9.8-xSix （x=0-0.9） alloys by concurrent nanos- tructuring and Si-doping. The significant enhancement of the coercivity and remanence of the new type supersaturated solid solution are attributed to the effective pinning of the ultrafine nanograin boundaries and the high magnetocrystalline anisotropy of the solid solution. It was proposed that the high-temperature magnetic properties of the Sm-Co supersaturated solid solution depend strongly on the phase stability.

Correlation Between Phase Stability and Tensile Properties of the Ni-Based Superalloy MAR-M247

Phase stability and its effect on tensile properties of MAR-M247 alloy have been investigated during thermal exposure at 800–900°C for up to 10,000 h.Detailed investigations reveal that the larger secondaryγ′phase has no obvious growth,but the smaller tertiaryγ′phase obviously coarsens and the coalescence occurs during thermal exposure at 850°C and below.γ′coarsening behavior is consistent with the description of Ostwald ripening theory beforeγ′coalescence.Hf-rich blocky MC carbide shows excellent thermal stability,but Ta-rich script-type MC carbide gradually degenerates via reaction,MC+γ→M_(23)C_(6)+γ′and finally formsγ film around MC and M_(23)C_(6) carbides.With increasing thermal exposure time,the tensile strength decreases.The ductility first increases and then decreases during exposure at 800°C,but it decreases continuously at 900°C.In addition,the ductility keeps almost constant when the exposure time is longer than 5000 h.

Influence of Gd_2O_3 and Yb_2O_3 Co-doping on Phase Stability,Thermo-physical Properties and Sintering of 8YSZ

The role of multicomponent rare earth oxides in phase stability, thermophysical properties and sintering for ZrO2-based thermal barrier coatings （TBCs） materials is investigated. 8YSZ codoped with 3 mol% Gd2O3 and 3 mol% Yb2O3 （GYb-YSZ） powders are synthesized by solid state reaction for 24 h at various temperatures. As temperature increases, stabilizers are dissolved into zirconia matrix gradually. Synthesized at 1 500 °C, GYb-YSZ is basically composed of cubic phase. GYb-YSZ exhibits excellent phase stability and sinters lower than 8YSZ by nearly three times. The thermal conductivity of GYb-YSZ is much lower than that of 8YSZ, and the thermal expansion coefficient of GYb-YSZ is comparable to that of 8YSZ. The influence of Gd2O3 and Yb2O3 co-doping on phase stability, thermal conductivity and sintering of 8YSZ is discussed.