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 ...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.展开更多
The solidification microstructure and mechanical properties of hypoeutectic Al-10Mg_(2)Si cast alloys with different Cu contents and 0.45 wt.% Er were investigated using an optical microscope, scanning electron micros...The solidification microstructure and mechanical properties of hypoeutectic Al-10Mg_(2)Si cast alloys with different Cu contents and 0.45 wt.% Er were investigated using an optical microscope, scanning electron microscope, and an electronic universal testing machine. Results showed that Cu and Er could significantly reduce the grain size of the eutectic Mg;Si phase from 15.4 μm for the base alloy to 5.8 μm for the alloy with 1.5 wt.% Cu and 0.45 wt.% Er.Meanwhile, the needle-like β-Al5Fe Si phase was modified to fine sized irregular shaped Cu, Er and Fe-rich particles with the additions of Cu and Er. The strength and ductility of the Al-10Mg_(2)Si as-cast alloys were simultaneously improved by the additions of Cu and Er, and the ultimate tensile strength, yield strength and elongation increase from 223 MPa,136 MPa and 2.1% to 337 MPa, 169 MPa and 4.7%, respectively. The heterogeneous nucleation of Mg_(2)Si on Al P was avoided by forming Cu, Er and P-containing phases, due to the additions of Cu and Er. Moreover, the Cu and Er atomic clusters and their intermetallic segregated on the surface of the eutectic Mg_(2)Si and inhibited the growth of the eutectic Mg_(2)Si, which were responsible for the modification of the eutectic Mg_(2)Si.展开更多
基金Project(51401099)supported by the National Natural Science Foundation of ChinaProject(201501079)supported by the Doctor Startup Foundation of Liaoning Province,China
文摘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.
基金Project(51971106) supported by the National Natural Science Foundation of ChinaProject(GJJ191094) supported by the Education Department of Jiangxi Province,China+2 种基金Project(PA2019GDZC0096) supported by Fundamental Research Funds for the Central Universities of ChinaProject(2019-MS-171) supported by the Liaoning Natural Science Foundation,ChinaProject supported by Programs for Liaoning Innovative Talents/Groups and Liaoning Distinguished Professors,China。
文摘The solidification microstructure and mechanical properties of hypoeutectic Al-10Mg_(2)Si cast alloys with different Cu contents and 0.45 wt.% Er were investigated using an optical microscope, scanning electron microscope, and an electronic universal testing machine. Results showed that Cu and Er could significantly reduce the grain size of the eutectic Mg;Si phase from 15.4 μm for the base alloy to 5.8 μm for the alloy with 1.5 wt.% Cu and 0.45 wt.% Er.Meanwhile, the needle-like β-Al5Fe Si phase was modified to fine sized irregular shaped Cu, Er and Fe-rich particles with the additions of Cu and Er. The strength and ductility of the Al-10Mg_(2)Si as-cast alloys were simultaneously improved by the additions of Cu and Er, and the ultimate tensile strength, yield strength and elongation increase from 223 MPa,136 MPa and 2.1% to 337 MPa, 169 MPa and 4.7%, respectively. The heterogeneous nucleation of Mg_(2)Si on Al P was avoided by forming Cu, Er and P-containing phases, due to the additions of Cu and Er. Moreover, the Cu and Er atomic clusters and their intermetallic segregated on the surface of the eutectic Mg_(2)Si and inhibited the growth of the eutectic Mg_(2)Si, which were responsible for the modification of the eutectic Mg_(2)Si.
