Mechanical properties and electronic structure of MgCu2, Mg2 Ca and MgZn2 phases were investigated by means of first principles calculations from CASTEP program based on density functional theory（DFT）. The calculate...Mechanical properties and electronic structure of MgCu2, Mg2 Ca and MgZn2 phases were investigated by means of first principles calculations from CASTEP program based on density functional theory（DFT）. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heat of formation and cohesive energies showed that MgCu2 has the strongest alloying ability and structural stability. Elastic constants of MgCu2, Mg2 Ca and MgZn2 were calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio were derived. The calculated results show that MgCu2, Mg2 Ca and MgZn2 are all ductile phases. Among the three phases, MgCu2 has the strongest stiffness and the plasticity of MgZn2 phase is the best. Melting points of the three phases were predicted using cohesive energy and elastic constants. Density of states（DOS）, Mulliken population, electron occupation number and charge density difference were discussed. Finally, Debye temperature was calculated and discussed.展开更多
The high temperature oxidation behaviors of Ti Cr alloys containing 18% ～ 35% Cr with Laves phase TiCr 2 were investigated at 650 ～ 780?℃ for exposure up to 104?h. The results reveal that chromium content has criti...The high temperature oxidation behaviors of Ti Cr alloys containing 18% ～ 35% Cr with Laves phase TiCr 2 were investigated at 650 ～ 780?℃ for exposure up to 104?h. The results reveal that chromium content has critical significance to the oxidation resistance of the alloys. The scaling rates of the alloys with less than 21% Cr are higher than those measured for pure titanium, but for the alloys with more than 26% Cr their scaling rate is lowered by 1～2 times, under the same oxidizing conditions. Both an external and an internal oxidation layers were observed. The oxidation resistance enhancement by chromium alloying is contributed to the formation of a continuous and compact chromic oxide interleaf in the scale. Oxidation temperature significantly affects the scaling rates of Ti Cr alloys, and the mass gain is doubled with a temperature change from 650?℃ to 700?℃ or from 700?℃ to 780?℃, for the same exposure duration. TiCr 2 shows no negative influence on the high temperature oxidation resistance of the alloys.展开更多
We report systematic studies on superconducting properties of the Laves phase superconductor ZrIr_(2).It crystallizes in a C15-type(cubic MgCu_(2)-type,space group Fd3m)structure in which the Ir atoms form a kagome la...We report systematic studies on superconducting properties of the Laves phase superconductor ZrIr_(2).It crystallizes in a C15-type(cubic MgCu_(2)-type,space group Fd3m)structure in which the Ir atoms form a kagome lattice,with cell parameters a=b=c=7.3596(1)?.Resistivity and magnetic susceptibility measurements indicate that ZrIr_(2) is a type-Ⅱsuperconductor with a transition temperature of 4.0 K.The estimated lower and upper critical fields are 12.8 mT and 4.78 T,respectively.Heat capacity measurements confirm the bulk superconductivity in ZrIr_(2).ZrIr_(2) is found to possibly host strong-coupled s-wave superconductivity with the normalized specific heat change△C_(e)/γT_(c)~1.86 and the coupling strength△_(0)/k_BT_(c)~1.92.First-principles calculations suggest that ZrIr_(2) has three-dimensional Fermi surfaces with simple topologies,and the states at Fermi level mainly originate from the Ir-5d and Zr-4d orbitals.Similar to SrIr_(2) and ThIr_(2),spin–orbit coupling has dramatic influences on the band structure in ZrIr_(2).展开更多
The Thermo Calc software was employed to calculate the equilibrium phase of 22Cr-27Ni-2Ti-Al austenitic valve steel, and the Laves phase in this steel was investigated after solid solution and aging by means of scanni...The Thermo Calc software was employed to calculate the equilibrium phase of 22Cr-27Ni-2Ti-Al austenitic valve steel, and the Laves phase in this steel was investigated after solid solution and aging by means of scanning electron microscopy （SEM）, transmission electron microscopy （TEM） and X- ray diffraction （XRD）. Results show that the microstructure of the experimental steel consists of γ, γ′, Laves and NbC. I.aves phases mainly precipitate on grain boundaries, with granular and fibrous morphologies. The size of the granular Laves phase is about 50-600 nm, and the fihrous Laves phase is composed of short strip Laves phases which are 300-600 nm in length and 50 150 nm in width. These two morphologies of Laves phase coarsen with increasing aging temperature, and this steel possesses the highest strength and hardness at aging temperature of 760 ℃.展开更多
Tb0.22Dy0.48Ho0.35Fe2 quaternary alloys are prepared by melting-top casting-annealing process. X-ray diffraction reveals that the alloy is single phase polycrystalline alloy with MgCu2 type cubic Laves phase structure...Tb0.22Dy0.48Ho0.35Fe2 quaternary alloys are prepared by melting-top casting-annealing process. X-ray diffraction reveals that the alloy is single phase polycrystalline alloy with MgCu2 type cubic Laves phase structure, and (511) preferred orientation occurs in its. The magnetostriction measurements are carried out at room temperature using standard strain gauge technique in magnetic fields up to 400 kA·m-1. The results show that when the magnetic field, H, is 90 kA·m-1, the magnetostriction, λ, of Tb0.22Dy0.48Ho0.35Fe2 quaternary alloys is 260×10-6, and when the H is 210 kA·m-1, the λ is 438×10-6. When the H is 400 kA·m-1, the λ is up to the saturation value, 538×10-6. As compared with TbDyFe ternary alloys, the λ of the quaternary alloy is significantly higher when the H is less than or equal to 210 kA·m-1. When the H is 120 kA·m-1, the λ of the alloy is 333×10-6, 70×10-6 more than the ternary alloy. Research results and mechanism are discussed.展开更多
基金Project(2013201018)supported by Scientific and Technological Project of Liaoning Province,China
文摘Mechanical properties and electronic structure of MgCu2, Mg2 Ca and MgZn2 phases were investigated by means of first principles calculations from CASTEP program based on density functional theory（DFT）. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heat of formation and cohesive energies showed that MgCu2 has the strongest alloying ability and structural stability. Elastic constants of MgCu2, Mg2 Ca and MgZn2 were calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio were derived. The calculated results show that MgCu2, Mg2 Ca and MgZn2 are all ductile phases. Among the three phases, MgCu2 has the strongest stiffness and the plasticity of MgZn2 phase is the best. Melting points of the three phases were predicted using cohesive energy and elastic constants. Density of states（DOS）, Mulliken population, electron occupation number and charge density difference were discussed. Finally, Debye temperature was calculated and discussed.
文摘The high temperature oxidation behaviors of Ti Cr alloys containing 18% ～ 35% Cr with Laves phase TiCr 2 were investigated at 650 ～ 780?℃ for exposure up to 104?h. The results reveal that chromium content has critical significance to the oxidation resistance of the alloys. The scaling rates of the alloys with less than 21% Cr are higher than those measured for pure titanium, but for the alloys with more than 26% Cr their scaling rate is lowered by 1～2 times, under the same oxidizing conditions. Both an external and an internal oxidation layers were observed. The oxidation resistance enhancement by chromium alloying is contributed to the formation of a continuous and compact chromic oxide interleaf in the scale. Oxidation temperature significantly affects the scaling rates of Ti Cr alloys, and the mass gain is doubled with a temperature change from 650?℃ to 700?℃ or from 700?℃ to 780?℃, for the same exposure duration. TiCr 2 shows no negative influence on the high temperature oxidation resistance of the alloys.
基金Project supported by the National Key Research and Development of China (Grant Nos.2018YFA0704200 and 2021YFA1401800)the National Natural Science Foundation of China (Grant Nos.12074414 and 11774402)the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No.XDB25000000)。
文摘We report systematic studies on superconducting properties of the Laves phase superconductor ZrIr_(2).It crystallizes in a C15-type(cubic MgCu_(2)-type,space group Fd3m)structure in which the Ir atoms form a kagome lattice,with cell parameters a=b=c=7.3596(1)?.Resistivity and magnetic susceptibility measurements indicate that ZrIr_(2) is a type-Ⅱsuperconductor with a transition temperature of 4.0 K.The estimated lower and upper critical fields are 12.8 mT and 4.78 T,respectively.Heat capacity measurements confirm the bulk superconductivity in ZrIr_(2).ZrIr_(2) is found to possibly host strong-coupled s-wave superconductivity with the normalized specific heat change△C_(e)/γT_(c)~1.86 and the coupling strength△_(0)/k_BT_(c)~1.92.First-principles calculations suggest that ZrIr_(2) has three-dimensional Fermi surfaces with simple topologies,and the states at Fermi level mainly originate from the Ir-5d and Zr-4d orbitals.Similar to SrIr_(2) and ThIr_(2),spin–orbit coupling has dramatic influences on the band structure in ZrIr_(2).
基金Item Sponsored by National High-tech Research and Development Program of China(2012AA03A501)
文摘The Thermo Calc software was employed to calculate the equilibrium phase of 22Cr-27Ni-2Ti-Al austenitic valve steel, and the Laves phase in this steel was investigated after solid solution and aging by means of scanning electron microscopy （SEM）, transmission electron microscopy （TEM） and X- ray diffraction （XRD）. Results show that the microstructure of the experimental steel consists of γ, γ′, Laves and NbC. I.aves phases mainly precipitate on grain boundaries, with granular and fibrous morphologies. The size of the granular Laves phase is about 50-600 nm, and the fihrous Laves phase is composed of short strip Laves phases which are 300-600 nm in length and 50 150 nm in width. These two morphologies of Laves phase coarsen with increasing aging temperature, and this steel possesses the highest strength and hardness at aging temperature of 760 ℃.
基金Foundation ite m:Project supported bythe Guangxi Provincial Natural Science Foundation (0575095)Project supported bythe Guangxi"Elec-tronic Information Materials and Devices"Science and Technology Innovation Team
文摘Tb0.22Dy0.48Ho0.35Fe2 quaternary alloys are prepared by melting-top casting-annealing process. X-ray diffraction reveals that the alloy is single phase polycrystalline alloy with MgCu2 type cubic Laves phase structure, and (511) preferred orientation occurs in its. The magnetostriction measurements are carried out at room temperature using standard strain gauge technique in magnetic fields up to 400 kA·m-1. The results show that when the magnetic field, H, is 90 kA·m-1, the magnetostriction, λ, of Tb0.22Dy0.48Ho0.35Fe2 quaternary alloys is 260×10-6, and when the H is 210 kA·m-1, the λ is 438×10-6. When the H is 400 kA·m-1, the λ is up to the saturation value, 538×10-6. As compared with TbDyFe ternary alloys, the λ of the quaternary alloy is significantly higher when the H is less than or equal to 210 kA·m-1. When the H is 120 kA·m-1, the λ of the alloy is 333×10-6, 70×10-6 more than the ternary alloy. Research results and mechanism are discussed.
