By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage du...By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage during the ageing process under 1 000 K were studied. And free energy, microstructures, compositions and volume fractions of pre-precipitation phase and equilibrium phase were analyzed. The simulation results indicate that nonstoichiometric Llo pre-precipitation phase formed first, and then would gradually transform into L12 equilibrium phase. It is discovered that the phase transformation process was closely related to free energy and interatomic potentials. Additionally, it is revealed that free energy of Llo pre-precipitation phase was higher and interatomic potential was smaller than that of L12 equilibrium phase. Therefore, it is concluded that Llo phase was unstable, and phase transformation would occur to L12 which was more stable.展开更多
This paper presents a new continuum thermal stress theory for crystals based on interatomic potentials.The effect of finite temperature is taken into account via a harmonic model.An EAM potential for copper is adopted...This paper presents a new continuum thermal stress theory for crystals based on interatomic potentials.The effect of finite temperature is taken into account via a harmonic model.An EAM potential for copper is adopted in this paper and verified by computing the effect of the temperature on the specific heat,coefficient of thermal expansion and lattice constant.Then we calculate the elastic constants of copper at finite temperature.The calculation results are in good agreement with experimental data.The thermal stress theory is applied to an anisotropic crystal graphite,in which the Brenner potential is employed.Temperature dependence of the thermodynamic properties,lattice constants and thermal strains for graphite is calculated.The calculation results are also in good agreement with experimental data.展开更多
Based on the phase field theory, the phase precipitation sequence of Ni75A110Cr15 alloy and the free energy of each phase were studied. Moreover, the interatomic potentials of Llo phase, L12 phase and DO22 phase chang...Based on the phase field theory, the phase precipitation sequence of Ni75A110Cr15 alloy and the free energy of each phase were studied. Moreover, the interatomic potentials of Llo phase, L12 phase and DO22 phase changing with temperature and concen- trations were computed through utilizing the interatomic potentials equations induced by Khachaturyan＇s relational equations between the interatomic potentials and the long-range order （LRO） parameters. Results match preceding work and demonstrate that the phase precipitation sequence of Ni75AlloCr15 alloy is the disordered phase -L10 pre-precipitation phase -L12 equilibrium phase -L12＋DO22 equilibrium phase. Free energies of Llo pre-precipitation phase are higher and interatomic potentials are smaller than those of L12 equilibrium phase; therefore, it is concluded that Llo phase is unstable, and phase transformation would occur to L12 which is more stable; L12 phase precipitates earlier than DO22 phase because L12＇s interaction potentials are larger than DO22＇s.展开更多
Melting simulation methods are of crucial importance to determining melting temperature of materials efficiently.A high-efficiency melting simulation method saves much simulation time and computational resources.To co...Melting simulation methods are of crucial importance to determining melting temperature of materials efficiently.A high-efficiency melting simulation method saves much simulation time and computational resources.To compare the efficiency of our newly developed shock melting(SM)method with that of the well-established two-phase(TP)method,we calculate the high-pressure melting curve of Au using the two methods based on the optimally selected interatomic potentials.Although we only use 640 atoms to determine the melting temperature of Au in the SM method,the resulting melting curve accords very well with the results from the TP method using much more atoms.Thus,this shows that a much smaller system size in SM method can still achieve a fully converged melting curve compared with the TP method,implying the robustness and efficiency of the SM method.展开更多
基金Projects(10902086, 50941020, 50875217) supported by the National Natural Science Foundation of China Projects(JC201005) supported by Basic Research Fund of Northwestern Polytechnical University, China Project supported by Graduate Starting Seed Fund and Doctoral Foundation of Northwestern Polytechnical University, China
文摘By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage during the ageing process under 1 000 K were studied. And free energy, microstructures, compositions and volume fractions of pre-precipitation phase and equilibrium phase were analyzed. The simulation results indicate that nonstoichiometric Llo pre-precipitation phase formed first, and then would gradually transform into L12 equilibrium phase. It is discovered that the phase transformation process was closely related to free energy and interatomic potentials. Additionally, it is revealed that free energy of Llo pre-precipitation phase was higher and interatomic potential was smaller than that of L12 equilibrium phase. Therefore, it is concluded that Llo phase was unstable, and phase transformation would occur to L12 which was more stable.
基金supported by the National Natural Science Foundation of China(Grant Nos.11021262,11172303,11132011)National Basic Research Program of China(Grant No.2012CB937500)
文摘This paper presents a new continuum thermal stress theory for crystals based on interatomic potentials.The effect of finite temperature is taken into account via a harmonic model.An EAM potential for copper is adopted in this paper and verified by computing the effect of the temperature on the specific heat,coefficient of thermal expansion and lattice constant.Then we calculate the elastic constants of copper at finite temperature.The calculation results are in good agreement with experimental data.The thermal stress theory is applied to an anisotropic crystal graphite,in which the Brenner potential is employed.Temperature dependence of the thermodynamic properties,lattice constants and thermal strains for graphite is calculated.The calculation results are also in good agreement with experimental data.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10902086, 51075335 and 50875217)the Basic Re-search Fund of the Northwestern Polytechnical University (Grant No. JC201005)the Doctoral Foundation of Northwestern Polytechnical University (Grant No. CX201103)
文摘Based on the phase field theory, the phase precipitation sequence of Ni75A110Cr15 alloy and the free energy of each phase were studied. Moreover, the interatomic potentials of Llo phase, L12 phase and DO22 phase changing with temperature and concen- trations were computed through utilizing the interatomic potentials equations induced by Khachaturyan＇s relational equations between the interatomic potentials and the long-range order （LRO） parameters. Results match preceding work and demonstrate that the phase precipitation sequence of Ni75AlloCr15 alloy is the disordered phase -L10 pre-precipitation phase -L12 equilibrium phase -L12＋DO22 equilibrium phase. Free energies of Llo pre-precipitation phase are higher and interatomic potentials are smaller than those of L12 equilibrium phase; therefore, it is concluded that Llo phase is unstable, and phase transformation would occur to L12 which is more stable; L12 phase precipitates earlier than DO22 phase because L12＇s interaction potentials are larger than DO22＇s.
基金Supported by the National Natural Science Foundation of China under Grant No.41574076the NSAF of China under Grant No.U1230201/A06the Young Core Teacher Scheme of Henan Province under Grant No.2014GGJS-108
文摘Melting simulation methods are of crucial importance to determining melting temperature of materials efficiently.A high-efficiency melting simulation method saves much simulation time and computational resources.To compare the efficiency of our newly developed shock melting(SM)method with that of the well-established two-phase(TP)method,we calculate the high-pressure melting curve of Au using the two methods based on the optimally selected interatomic potentials.Although we only use 640 atoms to determine the melting temperature of Au in the SM method,the resulting melting curve accords very well with the results from the TP method using much more atoms.Thus,this shows that a much smaller system size in SM method can still achieve a fully converged melting curve compared with the TP method,implying the robustness and efficiency of the SM method.
