根据钙钛矿结构的特点,提出了一种基于双格子系统的动力学蒙特卡罗KMC方法(kinetic monte carlo)。与传统的SOS(solid-on-solid)模型不同,该方法从单个原子事件出发,模拟沉积原子在表面的吸附、扩散和成键的动力学过程。应用该方法模拟...根据钙钛矿结构的特点,提出了一种基于双格子系统的动力学蒙特卡罗KMC方法(kinetic monte carlo)。与传统的SOS(solid-on-solid)模型不同,该方法从单个原子事件出发,模拟沉积原子在表面的吸附、扩散和成键的动力学过程。应用该方法模拟了BaTiO3薄膜在(001)面的同质外延生长过程,分析沉积原子动能对BaTiO3薄膜生长过程中形核率、岛密度、三维形貌、缺陷率以及成键率的影响,为优化工艺参数、制备高性能铁电薄膜提供依据。展开更多
The thermal transport properties of NiNB_(2)O_(6)as anode material for lithium-ion battery and the effect of strain were studied by machine learning interatomic potential combined with Boltzmann transport equation.The...The thermal transport properties of NiNB_(2)O_(6)as anode material for lithium-ion battery and the effect of strain were studied by machine learning interatomic potential combined with Boltzmann transport equation.The results show that the lattice thermal conductivity of NiNB_(2)O_(6)along the three crystal directions[100],[010],and[001]are 0.947 W·m^(-1)·K^(-1),0.727 W·m^(-1)·K^(-1),and 0.465 W·m^(-1)·K^(-1),respectively,indicating the anisotropy of the lattice thermal conductivity of NiNB_(2)O_(6).This anisotropy of the lattice thermal conductivity stems from the significant difference of phonon group velocities in different crystal directions of NiNB_(2)O_(6).When the tensile strain is applied along the[001]crystal direction,the lattice thermal conductivity in all three directions decreases.However,when the compressive strain is applied,the lattice thermal conductivity in the[100]and[010]crystal directions is increased,while the lattice thermal conductivity in the[001]crystal direction is abnormally reduced due to the significant inhibition of compressive strain on the group velocity.These indicate that the anisotropy of thermal conductivity of NiNB_(2)O_(6)can be enhanced by the compressive strain,and reduced by the tensile strain.展开更多
文摘根据钙钛矿结构的特点,提出了一种基于双格子系统的动力学蒙特卡罗KMC方法(kinetic monte carlo)。与传统的SOS(solid-on-solid)模型不同,该方法从单个原子事件出发,模拟沉积原子在表面的吸附、扩散和成键的动力学过程。应用该方法模拟了BaTiO3薄膜在(001)面的同质外延生长过程,分析沉积原子动能对BaTiO3薄膜生长过程中形核率、岛密度、三维形貌、缺陷率以及成键率的影响,为优化工艺参数、制备高性能铁电薄膜提供依据。
基金the National Natural Science Foundation of China(Grant Nos.12074115 and 11874145)the Natural Science Foundation of Hunan Province,China(Grant No.2021JJ30202)。
文摘The thermal transport properties of NiNB_(2)O_(6)as anode material for lithium-ion battery and the effect of strain were studied by machine learning interatomic potential combined with Boltzmann transport equation.The results show that the lattice thermal conductivity of NiNB_(2)O_(6)along the three crystal directions[100],[010],and[001]are 0.947 W·m^(-1)·K^(-1),0.727 W·m^(-1)·K^(-1),and 0.465 W·m^(-1)·K^(-1),respectively,indicating the anisotropy of the lattice thermal conductivity of NiNB_(2)O_(6).This anisotropy of the lattice thermal conductivity stems from the significant difference of phonon group velocities in different crystal directions of NiNB_(2)O_(6).When the tensile strain is applied along the[001]crystal direction,the lattice thermal conductivity in all three directions decreases.However,when the compressive strain is applied,the lattice thermal conductivity in the[100]and[010]crystal directions is increased,while the lattice thermal conductivity in the[001]crystal direction is abnormally reduced due to the significant inhibition of compressive strain on the group velocity.These indicate that the anisotropy of thermal conductivity of NiNB_(2)O_(6)can be enhanced by the compressive strain,and reduced by the tensile strain.
