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.     

Structural,elastic and electronic properties of Cu-X compounds from first-principles calculations

The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.     

First-Principles Study of the High-Temperature Behaviors of the Willemite-Ⅱ and Post-Phenacite Phases of Silicon Nitride

The structural and elastic properties of the recently-discovered wⅡ- and δ-Si_3N_4 are investigated through the plane-wave pseudo-potential method within ultrasoft pseudopotentials.The elastic constants show that wⅡ- and δ-Si_3N_4 are mechanically stable in the pressure ranges of 0-50 GPa and 40-50 GPa,respectively.The α→wⅡ phase transition can be observed at 18.6 GPa and 300 K.The β→δ phase transformation occurs at pressures of 29.6,32.1,35.9,39.6,41.8,and 44.1 GPa when the temperatures are100,200,300,400,500,and 600 K,respectively.The results show that the interactions among the N-2s,Si-3s,3p bands(lower valence band) and the Si-3p,N-2p bands(upper valence band) play an important role in the stabilities of the wⅡ and S phases.Moreover,several thermodynamic parameters(thermal expansion,free energy,bulk modulus and heat capacity) of δ-Si_3N_4 are also obtained.Some interesting features are found in these properties.δ-Si_3N_4 is predicted to be a negative thermal expansion material.The adiabatic bulk modulus decreases with applied pressure,but a majority of materials show the opposite trend.Further experimental investigations with higher precisions may be required to determine the fundamental properties of wⅡ- andδ-Si_3N_4.     

Effect of Zr,Hf, and Sn Additives on Elastic Properties of α_2-Ti_3Al Phase by First-principles Calculations

First-principles calculations within density functional theory have been carried out to investigate α_2 phase in the Ti_3Al based alloy with Zr, Hf, and Sn(6.25at%) elements doped. The lattice constants, total energies and elastic constants were calculated for the supercells. The formation enthalpies, bulk modulus, shear modulus, Young's modulus, and intrinsic hardness were investigated. The ductility of the doped α_2 phases was analyzed by the Cauchy pressure, G/B and Poisson's ratio. The results show that the substitution of Ti(6 h) by Zr, Hf, and the substitution of Al(2n) by Sn can make the doped α_2 phase more stable. The inflexibility and hardness of α_2 phase can be enhanced by doping with Zr and Hf, while Sn brings the opposite effect. Sn is more powerful to improve the ductility of the doped α_2 phase than Hf, but Zr can increase the brittleness. The densities of states(DOS and PDOS) and the difference charge density are obtained to reveal the underlying mechanism of the effect of alloying elements.     

Frequency-dependent dynamic effective properties of porous materials

The frequency-dependent dynamic effective properties (phase velocity, attenuation and elastic modulus) of porous materials are studied numerically. The coherent plane longitudinal and shear wave equations, which are obtained by averaging on the multiple scattering fields, are used to evaluate the frequency-dependent dynamic effective properties of a porous material. It is found that the prediction of the dynamic effective properties includes the size effects of voids which are not included in most prediction of the traditional static effective properties. The prediction of the dynamic effective elastic modulus at a relatively low frequency range is compared with that of the traditional static effective elastic modulus, and the dynamic effective elastic modulus is found to be very close to the Hashin-Shtrikman upper bound.     

Calculated structure, elastic and electronic properties of Mg2Pb at high pressure

The effects of high pressure on structure,elastic and electronic properties of the intermetallic Mg₂Pb were calculated by the first-principles plane wave pseudo-potential method in the scheme of density functional theory（DFT）within the generalized gradient approximation.The elastic constants and Debye temperature obtained at 0 GPa are in good agreement with the available experiment data and other theoretical results.The electronic properties calculated suggest that the electronic density of states（DOS）at the Fermi level decreases under high pressure.     

Strength and elastic properties of sandstone under different testing conditions

A laboratory experimental program performed on Wuhan sandstones was presented under monotonic loading, partial cyclic loading during loading path and sine wave cyclic loading with different strain rates to compare uniaxial compression strength and elastic properties （elastic modulus and Poisson ratio） under different conditions and influence of pore fluid on them. When the loading strain rates are 10^-5, 10^-4 and 10^-3/s, uniaxial compression strengths of dry sandstones are 82.3, 126.6 and 141.6 MPa, respectively, and that of water saturated sandstones are 70.5, 108.3 and 124.1 MPa, respectively. The above results show that the uniaxial compression strength increases with the increase of strain rate, however, variation of softening coefficient is insignificant. Under monotonic loading condition, tangent modulus increases with an increment of stress （strain） to a maximum value at a certain stress level, beyond which it starts to decline. Under the partial cyclic loading during loading path condition, unloading or reloading modulus is larger than loading modulus, and unloading and reloading moduli are almost constants with respect to stress level, especially unloading modulus. Under the sine wave cyclic loading condition, tangent modulus and Poisson ratio display asymmetric ‘X＇ shape with various strain, and the average unloading modulus is larger than the average loading modulus.     

Evaluation of properties and thermal stress field for thermal barrier coatings

In order to get thermal stress field of the hot section with thermal barrier coating (TBCs), the thermal conductivity and elastic modulus of top-coat are the physical key properties. The porosity of top-coat was tested and evaluated under different high temperatures. The relationship between the microstructure (porosity of top-coat) and properties of TBCs were analyzed to predict the thermal properties of ceramic top-coat, such as thermal conductivity and elastic modulus. The temperature and stress field of the vane with TBCs were simulated using two sets of thermal conductivity data and elastic modulus, which are from literatures and this work, respectively. The results show that the temperature and stress distributions change with thermal conductivity and elastic modulus. The differences of maximum temperatures and stress are 6.5% and 8.0%, respectively.     

Development of Rare Earth Hydrogen Storage Alloys: Correlation Between Structure, Stability, and Hydrating Properties

The structure of β-LaNi2Hx is mentioned. Special emphasis is laid on the influence of substitutions with metallic elements on the thermodynamic properties of the rare-earth-nickel hydrogen storage alloys. The models of the heat of hydride formation are studied attentively. The relation between the stability and the heat of formation of intermetallic compounds including with other physical properties is discussed. The relations between hydriding properties and the geometric and electronic structure of the intermetallic compounds are presented.     

Synthesis of ZrAlN coatings with thermal stability at high temperature

Dry machining will result in elevated temperatures at the tool surface (800—1000℃). So, coating materials that can provide protection for cutting tools at these temperatures are of great technological interests. ZrAlN coating is proposed to possess high-temperature stable structural and mechanical properties due to the addition of the alloying element. ZrAlN coatings were grown using a dc reactive magnetron sputtering. The XRD and nano indenter were employed to investigate the effects of reaction gas partial pressure and substrate bias on structural and mechanical properties, as well as high-temperature stability. The ZrAlN coating, when deposited under optimum conditions (-37 V substrate bias and 2×10-5 Pa N2 partial pressure), showed smooth surface with thermal stable hardness. Its internal stress was relaxed from 2.2 to 0.7 GPa after anneal- ing. Formation of Al2O3 and ZrO2 crystalline phases should be related to thermal stability of the coatings.     

First-principle investigation on electronic structures and elastic properties of Al-doped MoSi2

The electronic structures and elastic properties of Al-doped MoSi₂ were calculated using the plane wave pseudo-potential method based on the density functional theory, in which the generalized-gradient approximation (GGA) was used to describe the exchange-correlation potential. Starting from the elastic constants, bulk modulus, shear modulus, elastic modulus and Poisson ratio of Al-doped MoSi₂ were obtained by using the Hill method. The results indicate that conductivity of Al-doped MoSi₂ is improved to some extent in comparison with that of pure MoSi₂ due to the orbit hybridization of Mo 4d, Al 3p and Si 3p electrons. In addition, calculations show that the elastic modulus and the brittleness of Al-doped MoSi₂ are smaller than those of pure MoSi₂, which implies that it is feasible to toughen MoSi₂ by doping Al. The agreement of the conclusion with experiment shows that the present theory is reasonable.     

Ce-Mg合金体系弹性性质与电子结构的第一性原理研究

为了探讨Ce-Mg体系金属间化合物的力学性质与其晶体结构相联系的微观机制,采用基于密度泛函理论的第一性原理计算方法,系统研究了3种立方Ce-Mg体系金属间化合物CeMg、CeMg2和CeMg3的电子结构和弹性性质。计算结果表明,CeMg3有最高的体模量和剪切模量,分别为41.1GPa和30.7GPa,CeMg2的体模量和剪切模量则在3种金属间化合物中最低,分别为35.1GPa和14.0GPa。CeMg、CeMg2和CeMg3均满足立方晶系力学稳定性要求,CeMg3与CeMg为脆性材料,而CeMg2为延性材料。各向异性性质分析表明,CeMg具有很高的弹性各向异性,而CeMg2的体模量、剪切模量以及杨氏模量尽管最低,但其显示出良好的各向同性性能。计算CO-HP及电荷密度分布揭示了Ce-Mg合金体系弹性性质的变化与体系中化学成键差异密切相关,晶体中Mg-Mg键较强的材料比晶体中Ce-Mg键较强的材料有着更好的延展性。     

Intermetallic phase formation and evolution during homogenization and solution in Al-Zn-Mg-Cu alloys

The effects of major alloy element contents of Zn, Mg, Cu in Al-Zn-Mg-Cu alloys on the formation and evolution of intermetallic phases during casting, homogenization and solution treatment have been investigated through using X-ray diffraction, scanning electron microscopy and differential scanning calorimetry. Experimental results showed that a relatively higher Zn content with lower Mg and Cu contents was beneficial to the formation of MgZn₂ phase instead of the Al₂CuMg phase, which resulted in the unicity of the intermetallics in the Al matrix, and that the MgZn₂ phase was easier for diffusion and dissolution during homogenization and solution than the Al₂CuMg phase. Additionally, the results of the first-principles calculations gave support for explaining the experimental phenomena. A larger absolute value of formation enthalpy and a smaller value of binding energy of the MgZn₂ phase, as compared with the Al₂CuMg phase, give it priority to precipitate during casting and make it easier to re-dissolve during homogenization and solution treatment. What’s more, higher elastic constants with severe anisotropy of Young’s modulus make undissolved blocks of Al₂CuMg phase act as crack initiation, which degrade the performance of the materials.     

Electronic structure and FIM imaging mechanism of Fe-Al intermetallic compounds

ＴｈｅＦＩＭｍｉｃｒｏｇｒａｐｈｓｏｆｂｉｎａｒｙｏｒｄｅｒｅｄｉｎｔｅｒｍｅｔａｌｌｉｃｃｏｍｐｏｕｎｄｓａｒｅｃｏｍｐａｒａｂｌｅｗｉｔｈｔｈｏｓｅｏｆｐｕｒｅｍｅｔａｌｓ,ｗｈｉｃｈｈａｖｅｐｅｒｆｅｃｔｒｉｎｇｓｔｒｕｃｔｕｒｅ.Ａｎｄｉｎｔｅｒｅｓｔｉｎｇｅｎｏｕｇｈ,ｇｅｎｅｒａｌｌｙｏｎｌｙｏｎｅａｔｏｍｓｐｅｃｉｅｓｃｏｎｔｒｉｂｕｔｅｓｔｏｔｈｅｉｍａｇｅｓ[1,2].Ｈｏｗｅｖｅｒ,ｉｔｉｓｎｏｔｃｌｅａｒｗｈｉｃｈａｔｏｍｓｐｅｃｉｅｓｉｍａｇｅｓｉｎｍｏｓｔｓｙｓｔｅｍｓ,ａｎｄｄ…     

Phase transition and elastic properties of NbN under hydrostatic pressure

First-principles pseudopotential calculations are performed to investigate the phase transition and elastic properties of niobium nitrides(NbN). The lattice parameters ao and c0/a0, elastic constants C ij, bulk modulus B0, and the pressure derivative of bulk modulus B0 ′ are calculated. The results are in good agreement with numerous experimental and theoretical data. The enthalpy calculations predict that NbN undergoes phase transition from NaCl-type to NiAs-type structure at 13.4 GPa with a volume collapse of about 4.0% and from AsNi-type to CW-type structure at 26.5 GPa with a volume collapse of about 7.0%. Among the four types of structures, CW-type is the most stable structure. The elastic properties are analyzed on the basis of the calculated elastic constants. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. The longitudinal and shear-wave velocities, V P, V S and V m increase with increasing pressure, respectively. The Debye temperature Θ D increases monotonically with increasing pressure except for NiAs-type structure. Both the longitudinal velocity and the shear-wave velocity increase with pressure for wave vector along all the propagation directions, except for V TA([100]) and V TA[001]([110]) with NaCl structure and V TA[010]([100]) with the other three types of structures.     

Formation and growth kinetics of intermediate phases in Ni-Al diffusion couples

Formation and growth of the intermediate phases in the Ni-Al diffusion couples prepared by pouring technique were investigated. Electron probe microanalysis, scanning electron microscopy and X-ray diffraction were used to characterize the product phases in the joints. The results show that two intermediate phases form in the sequence of NiAl₃ and Ni₂Al₃ during solidification. After annealed, Ni₂Al₃ and NiAl₃ still exist in the joints of the couples. The reasons for the formation of Ni₂Al₃ and NiAl₃, as well as the absence of NiAl, Ni₅Al₃ and Ni₃Al were discussed, respectively. The growth kinetics of both product phase layers indicates that their growth obeys the parabolic rate law. The activation energies and frequency factors for NiAl₃ and Ni₂Al₃ phases were also calculated according to the Arrhenius equation.     

Structural,anisotropic and thermodynamic properties of Imm2-BCN

Structural, anisotropic, and thermodynamic properties of Imm2-BCN were studied based on density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation(GGA). The elastic constants were confirmed that the predicted Imm2-BCN is mechanically stable. The anisotropy of elastic properties were also studied systematically. The anisotropy studies of Young's modulus, shear modulus, linear compressibility, and Poisson's ratio show that the Imm2-BCN exhibits a large anisotropy. Through the quasi-harmonic Debye model, the relations between the equilibrium volume V, thermal expansion α, the heat capacity C_V and CP, the Grüneisen parameter γ, and the Debye temperature Θ_D with pressure P and temperature T were also studied systematically.     

十四面体闭孔多孔材料表征量特性研究

为了研究多孔材料微观结构对其性能的影响,利用闭孔粗棱十四面体模型进行了数值模拟.采用有限元法,对相对弹性模量、泊松比进行了数值计算.模拟结果表明:单胞壁厚是相对密度增量的次要影响因素,壁面连接曲率半径是主要影响因素,壁厚、壁面连接曲率半径可简化为相对密度的2个无关影响因素;高孔隙率多孔材料,表面张力拉向孔穴棱边的固体对...     

Effects of oxidation treatment on properties of SiO2f/SiO2-BN composites

The silica fiber reinforced silica and boron nitride-based composites (SiO_2f/SiO₂-BN) were prepared firstly via the sol-gel method and then the urea route, and the effects of oxidation treatment on the component, structure, mechanical and dielectric properties of the composites were investigated. The results show that the oxidation treatment at 450 °C will not impair the structure of boron nitride, and carbon is the main impurity with the excessive urea. The density of SiO_2f/SiO₂-BN composites is 1.81 g/cm³, and the flexural strength and elastic modulus are 113.9 MPa and 36.5 GPa, respectively. After oxidation treatment, the density varies to 1.80 g/cm³, and the flexural strength and elastic modulus are decreased to 58.9 MPa and 9.4 GPa, respectively. The mechanical properties of the composites are severely damaged, but they still exhibit a good toughness. The composites show excellent dielectric properties with the dielectric constant and loss tangent being 3.22 and 0.003 9, respectively, which indicates that the oxidation treatment is ineffective to improve the dielectric properties of SiO_2f/SiO₂-BN composites.