With the Voter-Chen version of embedded-atom model （EAM） potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase （conventional） and two-phase approaches. It is shown that the simula...With the Voter-Chen version of embedded-atom model （EAM） potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase （conventional） and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type （indexed by the Honeycutt-Andersen pair analysis technique）. The results show that the structures are very similar.展开更多
Molecular dynamics simulation is applied to investigate the mechanism and variation of self-diffusion in calcium aluminosilicate slags. The self-diffusion coefficients are calculated for eleven slag compositions with ...Molecular dynamics simulation is applied to investigate the mechanism and variation of self-diffusion in calcium aluminosilicate slags. The self-diffusion coefficients are calculated for eleven slag compositions with varying Al2O3/SiO2 ratios at a fixed CaO content. In practice, the results of the study are relevant to the significant changes in transport phenomenon caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. The cooperative movement between O atoms and network formers is discussed since [AlO4] and [SiO4] tetrahedra are the elementary structural units in the CaO-Al2O3-SiO2 (CAS) slag system. The diffusivities for four atomic types are affected by the degree of polymerization (DOP) of slag network characterized by the proportions of non-bridging oxygen (NBO) and Qn species in the system. On the other hand, a sudden increase in 5-coordinated Al as network modifiers in high alumina regions slightly increases the self-diffusion coefficient for Al. As another structural defect, oxygen tricluster plays an important role in the behavior of self-diffusion for O atoms, while the diffusivity for Ca is deeply influenced by its bonding and coordinating conditions.展开更多
Molecular dynamics simulations have been employed to investigate displacement cascades in Ni3Al, with energy Ep in the range from 0.15 to 10 keV. The efficiency of production of Frenkel pairs declines with the increas...Molecular dynamics simulations have been employed to investigate displacement cascades in Ni3Al, with energy Ep in the range from 0.15 to 10 keV. The efficiency of production of Frenkel pairs declines with the increasing cascade energy in a fashion similar to that found recently for pure metals. The antisite defects are much more numerous than the Frenkel pairs, and their production efficiency increases with the increasing cascade energy. A new empirical relationship between the defect number and damage energy is proposed, namely Ndefect = AEpm. A high proportion of the atomic mixing occurs in the ballistic phase and is larger for the Ni atoms, implying that the phenomenon is not purely a liquid-like process.展开更多
基金This study was financially supported by the National Natural Science Foundation of China (No.50431030).
文摘With the Voter-Chen version of embedded-atom model （EAM） potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase （conventional） and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type （indexed by the Honeycutt-Andersen pair analysis technique）. The results show that the structures are very similar.
文摘Molecular dynamics simulation is applied to investigate the mechanism and variation of self-diffusion in calcium aluminosilicate slags. The self-diffusion coefficients are calculated for eleven slag compositions with varying Al2O3/SiO2 ratios at a fixed CaO content. In practice, the results of the study are relevant to the significant changes in transport phenomenon caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. The cooperative movement between O atoms and network formers is discussed since [AlO4] and [SiO4] tetrahedra are the elementary structural units in the CaO-Al2O3-SiO2 (CAS) slag system. The diffusivities for four atomic types are affected by the degree of polymerization (DOP) of slag network characterized by the proportions of non-bridging oxygen (NBO) and Qn species in the system. On the other hand, a sudden increase in 5-coordinated Al as network modifiers in high alumina regions slightly increases the self-diffusion coefficient for Al. As another structural defect, oxygen tricluster plays an important role in the behavior of self-diffusion for O atoms, while the diffusivity for Ca is deeply influenced by its bonding and coordinating conditions.
基金Project supported by the National Natural Science Foundation of China.
文摘Molecular dynamics simulations have been employed to investigate displacement cascades in Ni3Al, with energy Ep in the range from 0.15 to 10 keV. The efficiency of production of Frenkel pairs declines with the increasing cascade energy in a fashion similar to that found recently for pure metals. The antisite defects are much more numerous than the Frenkel pairs, and their production efficiency increases with the increasing cascade energy. A new empirical relationship between the defect number and damage energy is proposed, namely Ndefect = AEpm. A high proportion of the atomic mixing occurs in the ballistic phase and is larger for the Ni atoms, implying that the phenomenon is not purely a liquid-like process.
基金National Natural Science Foundation of China(No.52201103)Natural Science Basis Research Plan in Shaanxi Province of China(No.2023JCYB445)Fundamental Research Funds for the Central Universities of CHD(Nos.300102122201,300102122106)。
