An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states ...An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.展开更多
Cr Fe Ni Cu)_(100-x)Ti_(x)(x=0,3,5,7 and 10;at%)high-entropy alloys have been designed by the consideration of the thermophysical relationship between Ti and other principal elements to investigate the influence of Ti...Cr Fe Ni Cu)_(100-x)Ti_(x)(x=0,3,5,7 and 10;at%)high-entropy alloys have been designed by the consideration of the thermophysical relationship between Ti and other principal elements to investigate the influence of Ti on the microstructural evolution and mechanical properties of(CrFeNiCu)_(100-x)Ti_(x)high-entropy alloys.The addition of Ti content in HEAs leads to a change in phase formation from dual-phase(FCC1 and FCC2,FCC:face-centered cubic)to the mixture of FCC1,FCC2 phases,and an additional body-centered cubic(BCC)phase.The yield strength and Vickers hardness of the alloys are enhanced from 291 to 1511 MPa and HV 134 to HV 531,respectively,which depends strongly on the volume fraction of BCC phase.On the one hand,the plasticity of the alloys reduces from 45.00%to 24.09%,but it could be considered reasonable plasticity.These results revealed that the addition of a minor alloying element in high-entropy alloys with consideration of thermophysical parameters led to the formation of a multiple solid solution structure with excellent mechanical properties.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11564019,11574114,11147158,91221301 and 11264020the Natural Science Foundation of Jilin Province under Grant No 20150101003JC
文摘An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.
基金financially supported by the National Research Foundation of Korea(NRF)grant funded by the Korean Government(Ministry of Science and ICT)(Nos.2018R1A2B3007167 and 2021R1C1C1006279)the Agency for Presidential Educational Institutions of the Republic of Uzbekistan(No.3/2022)。
文摘Cr Fe Ni Cu)_(100-x)Ti_(x)(x=0,3,5,7 and 10;at%)high-entropy alloys have been designed by the consideration of the thermophysical relationship between Ti and other principal elements to investigate the influence of Ti on the microstructural evolution and mechanical properties of(CrFeNiCu)_(100-x)Ti_(x)high-entropy alloys.The addition of Ti content in HEAs leads to a change in phase formation from dual-phase(FCC1 and FCC2,FCC:face-centered cubic)to the mixture of FCC1,FCC2 phases,and an additional body-centered cubic(BCC)phase.The yield strength and Vickers hardness of the alloys are enhanced from 291 to 1511 MPa and HV 134 to HV 531,respectively,which depends strongly on the volume fraction of BCC phase.On the one hand,the plasticity of the alloys reduces from 45.00%to 24.09%,but it could be considered reasonable plasticity.These results revealed that the addition of a minor alloying element in high-entropy alloys with consideration of thermophysical parameters led to the formation of a multiple solid solution structure with excellent mechanical properties.
