氧化钪(Sc_(2)O_(3))的热漫散射强度解析  

Analysis of thermal diffuse scattering intensity of scandium oxide(Sc_(2)O_(3))

作　　者：王瑞刚 刘泽朋 香莲[1] 孙勇[1] Wang Rui-Gang;Liu Ze-Peng;Xiang-Lian;Sun Yong(College of Physics and Electronic Information,Inner Mongolia Minzu University,Tongliao 028043,China)

机构地区：[1]内蒙古民族大学物理与电子信息学院,通辽028043

出　　处：《物理学报》2024年第6期193-200,共8页Acta Physica Sinica

基　　金：内蒙古自治区自然科学基金(批准号:2018MS01007,2022MS01014,2023LHMS01011);内蒙古民族大学博士启动基金(批准号:BS625);内蒙古自治区直属高校基本科研业务费项目资助的课题。

摘　　要：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_(2)O_(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_(2)O_(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_(2)O_(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_(2)O_(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.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_(2)O_(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_(2)O_(3)at room temperature of 26℃.The thermal diffuse scattering intensity exhibits a clear vibrational shape.The full diffraction back-based intensity equation of Sc_(2)O_(3)is 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 effectμvalues corresponding to the nearest neighbor atom to the 7th nearest neighbor atom,the values of distance r from 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 effectμvalues 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_(2)O_(3)is 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 effectμvalues 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.

关 键 词：Sc_(2)O_(3) 热漫散射 原子间热振动相关效应值 

分 类 号：TQ133.21[化学工程—无机化工]