The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of form...The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.展开更多
Primary dendrite arm spacing（PDAS） of α phase in directionally solidified Pb-26%Bi（mass fraction） hypo-peritectic alloys was measured by considering the effect of melt convection in cylindrical samples with diffe...Primary dendrite arm spacing（PDAS） of α phase in directionally solidified Pb-26%Bi（mass fraction） hypo-peritectic alloys was measured by considering the effect of melt convection in cylindrical samples with different diameters.The experimental results show the measured PDAS increases with increasing diameter of the sample.At the growth velocity of 5 μm/s,its value changes from 161.5 μm for the sample with 1.8 mm in diameter to 240.4 μm for the sample with 7 mm in diameter.The strong melt convection in large diameter samples causes a high bulk alloy composition and a high concentration gradient in peritectic β phase,resulting in a larger PDAS.Simultaneously,the high concentration gradient could effectively promote the peritectic transformation,enhancing the dissolution of the thin α dendrite.展开更多
Directional solidification of Al-15% （mass fraction） Cu alloy was investigated by in situ and real time radiography which was performed by Shanghai synchrotron radiation facility （SSRF）. The imaging results reveal...Directional solidification of Al-15% （mass fraction） Cu alloy was investigated by in situ and real time radiography which was performed by Shanghai synchrotron radiation facility （SSRF）. The imaging results reveal that columnar to equiaxed transition （CET） is provoked by external thermal disturbance. The detaching and floating of fragments of dendrite arms are the prelude of the transition when the solute boundary layer in front of the solid-liquid interface is thin. And the dendrite triangular tip is the fracture sensitive zone. When the conditions are suitable, new dendrites can sprout and grow up. This kind of dendrite has no obvious stem and is named anaxial columnar dendrites.展开更多
Lattice constants, total energies and densities of states of transition metals Fe, Ru and Os with BCC, FCC and HCP structures were calculated by the GGA+PBE functional and the ultrasoft pseudo-potential plane wave met...Lattice constants, total energies and densities of states of transition metals Fe, Ru and Os with BCC, FCC and HCP structures were calculated by the GGA+PBE functional and the ultrasoft pseudo-potential plane wave method, and compared with those of the first-principles projector augmented wave (PAW) method, CALPHAD method and experimental data. The results show that the lattice stability of this work is △GBCC-HCP>△GFCC-HCP>0, agreeing well with those of PAW method in the first-principles and CALPHAD method except for BCC-Fe. And the densities of state of HCP-Ru and Os have an obvious character of stable phase, agreeing completely with the results of the total energy calculations. Further analyses of atomic population show that the transition rate of electrons from s to p state for HCP, FCC and BCC crystals increases from Fe to Os, and a stronger cohesion, a higher cohesive energy or a more stable lattice between atoms of heavier metals are formed.展开更多
基金Project supported by the National Key Laboratory Opening Funding of Advanced Composites in Special Environments in Harbin Institute of Technology,China
文摘The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.
基金Project(50395100)supported by the National Natural Science Foundation of ChinaProject(NCET-07-0692)supported by the New Century Talents Program of the Ministry of Education,ChinaProject(34-TP-2009)supported by Open Project of State Key Laboratory of Solidification Processing,China
文摘Primary dendrite arm spacing（PDAS） of α phase in directionally solidified Pb-26%Bi（mass fraction） hypo-peritectic alloys was measured by considering the effect of melt convection in cylindrical samples with different diameters.The experimental results show the measured PDAS increases with increasing diameter of the sample.At the growth velocity of 5 μm/s,its value changes from 161.5 μm for the sample with 1.8 mm in diameter to 240.4 μm for the sample with 7 mm in diameter.The strong melt convection in large diameter samples causes a high bulk alloy composition and a high concentration gradient in peritectic β phase,resulting in a larger PDAS.Simultaneously,the high concentration gradient could effectively promote the peritectic transformation,enhancing the dissolution of the thin α dendrite.
基金Project(51001074)supported by the National Natural Science Foundation of ChinaProject(12ZR1414500)supported by Shanghai Municipal Natural Science Fund of ChinaProject(2012CB619505)supported by the National Basic Research Program of China
文摘Directional solidification of Al-15% （mass fraction） Cu alloy was investigated by in situ and real time radiography which was performed by Shanghai synchrotron radiation facility （SSRF）. The imaging results reveal that columnar to equiaxed transition （CET） is provoked by external thermal disturbance. The detaching and floating of fragments of dendrite arms are the prelude of the transition when the solute boundary layer in front of the solid-liquid interface is thin. And the dendrite triangular tip is the fracture sensitive zone. When the conditions are suitable, new dendrites can sprout and grow up. This kind of dendrite has no obvious stem and is named anaxial columnar dendrites.
基金Project(20070533118) supported by the Doctoral Discipline Foundation of Ministry of Education of ChinaProjects(50471058, 50271085) supported by the National Natural Science Foundation of ChinaProject supported by the Postdoctoral Foundation of Central South University, China
文摘Lattice constants, total energies and densities of states of transition metals Fe, Ru and Os with BCC, FCC and HCP structures were calculated by the GGA+PBE functional and the ultrasoft pseudo-potential plane wave method, and compared with those of the first-principles projector augmented wave (PAW) method, CALPHAD method and experimental data. The results show that the lattice stability of this work is △GBCC-HCP>△GFCC-HCP>0, agreeing well with those of PAW method in the first-principles and CALPHAD method except for BCC-Fe. And the densities of state of HCP-Ru and Os have an obvious character of stable phase, agreeing completely with the results of the total energy calculations. Further analyses of atomic population show that the transition rate of electrons from s to p state for HCP, FCC and BCC crystals increases from Fe to Os, and a stronger cohesion, a higher cohesive energy or a more stable lattice between atoms of heavier metals are formed.
