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热漫散射分析在凝聚态物理和材料科学研究中具有巨大潜力与实用性. 氧化钪(Sc 2O 3)独特的物理化学性质, 使其具有较高的研究和应用价值. 在室温26 ℃下对Sc 2O 3进行了X射线衍射实验. 其热漫散射强度呈明显的振动形状, 将Sc 2O 3的全衍射背底强度方程展开, 并计算热漫散射强度的理论值, 直至计算到第14近邻原子( r为0.3816 nm)全衍射背底强度图谱. 将理论值与实验值拟合, 得到了最近邻原子至第7近邻原子所对应的原子间热振动相关效应值 μ, 最近邻原子到第7近邻原子距离 r的值分别为0.2067, 0.2148, 0.2161, 0.2671, 0.2945, 0.3229和0.3265 nm, 所对应的原子间热振动相关效应值 μ分别为0.64, 0.63, 0.62, 0.61, 0.60, 0.58和0.57. 研究发现Sc 2O 3热漫散射强度大小与原子的热振动密切相关, 对热漫散射强度振动形状影响最大的是第7近邻原子Sc 1-Sc 2间的热振动相关效应 μ, 原子间热振动相关效应值 μ对研究材料的力热性质提供很重要的参数, 为下一步计算比热和原子间力常数打下基础, 其对于材料的力热方面的用途与发展有着至关重要的作用.
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关键词:
- Sc2O3/
- 热漫散射/
- 原子间热振动相关效应值
Atoms in crystals will generate thermal diffuse scattering during thermal vibration. Thermal diffuse scattering analysis has great potential applications in condensed matter physics and material science research. Scandium oxide (Sc 2O 3) has unique physical and chemical properties, which make it have high research and application value. In this work, X-ray diffraction experiment is performed on Sc 2O 3at room temperature of 26 ℃. The thermal diffuse scattering intensity exhibits a clear vibrational shape. The full diffraction back-based intensity equation of Sc 2O 3is expanded, and the theoretical value of the thermal diffuse scattering intensity is calculated until the full diffraction back-based intensity spectrum of the 14th nearest atom ( r= 0.3816 nm) is calculated. By fitting the theoretical value to the experimental value, we can see the inter-atomic thermal vibration correlation effect μvalues corresponding to the nearest neighbor atom to the 7th nearest neighbor atom, the values of distance rfrom the nearest neighbor atom to the 7th nearest neighbor atom are 0.2067, 0.2148, 0.2161, 0.2671, 0.2945, 0.3229 and 0.3265nm, respectively, corresponding to their inter-atomic thermal vibration correlation effect μvalues of 0.64, 0.63, 0.62, 0.61, 0.60, 0.58 and 0.57. Research result shows that the intensity of thermal diffuse scattering in Sc 2O 3is closely related to the atomic thermal vibration, the most significant influence on the vibration shape of thermal diffuse scattering intensity is the thermal vibration correlation effect between the 7th nearest atom Sc 1-Sc 2. Inter-atomic thermal vibration correlation effect μvalues will provide important parameters for studying the mechanical and thermal properties of materials, laying the foundation for the next-step calculating specific heat and interatomic force constant, and thus playing a crucial role in the use and development of materials.-
Keywords:
- Sc2O3/
- thermal diffuse scattering/
- inter-atomic thermal vibration correlation effect values
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参数 物理意义 参数 物理意义 $k$ 仪器参数 $ {N_0} $ 晶体内晶胞数 ${u_i}$ 单位晶胞内i原子数 ${Z_{{r_{s\left( i \right)s'\left( j \right)}}}}$ 配位数 ${f_i}$ i原子散射因子 ${r_{s\left( i \right)s'\left( j \right)}}$ 晶胞内i原子与j原子间距 ${B_i}$ i原子各向同性温度因子 ${\sigma _{{\text{incoh}}}}$ 非干涉性的原子散射截面 Ie 单个电子散射强度 θ 散射角 λ 入射光线波长 
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x y z B/nm2 Sc1 0.2500 0.2500 0.2500 0.003329 Sc2 0.4649 0 0.2500 0.011085 O 0.3928 0.1528 0.3802 0.009657 下载:
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原子间距离r/nm 配位数Z 原子间相关效应值$ \mu $ O-Sc2 0.2067 2 0.64 O-Sc2 0.2148 1 0.63 O-Sc1 0.2161 1 0.62 O-O 0.2671 4 0.61 O-O 0.2945 1 0.60 O-O 0.3229 2 0.58 Sc1-Sc2 0.3265 6 0.57 下载:
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