pair distribution function表征 配对分布函数(Pair distribution function,简称PDF)是用于描述液体、固体和气体等体系中粒子之间相互关系的一种函数。它可以用来研究粒子的位置偏好、密度波动以及相互作用等信息。 PDF的定义如下: 对于一对粒子,其分布函数g(r)定义为单位体积内距离为r的概率密度与随机分布概率密度之比。
对分布函数(pair distribution function, PDF)是一种描述材料中原子之间距离分布的方法,它可以反映材料的短程和中程结构信息,对于非晶、液体、纳米等无规材料的结构表征有重要意义。PDF是通过对材料的X射线或中子散射数据进行傅里叶变换得到的,它表示在一个原子附近,另一个原子相距r的概率密度。PDF的峰值对应于不同原...
Randomly distributed particles and the pair distribution function g(R) is schematically illustrated in Figure 1.2. Sign in to download full-size image Figure 1.2. Randomly distributed particles and the pair distribution function are schematically illustrated. The random harmonic potentials in a Cartesian...
We calculate the pair distribution function, g(r), in a two-dimensional electron gas and derive a simple analytical expression for its value at the origin as a function of r. Our approach is based on solving the Schroedinger equation for the two-electron wavefunction in an appropriate ...
have claimed that the κ2 dependence of the local-field correction (at large κ) to the Kleinman-Langreth (KL) dielectric function leads to a 1/r singularity in the pair distribution function g(r). We have previously emphasized that the self-energy correction must always be included with ...
providing information only on materials that exhibit high crystallographic ordering. Here we describe a method that uses a combination of X-ray atomic pair distribution function analysis and computed tomography to overcome this limitation. It allows the structure of nanocrystalline and amorphous materials ...
The pair distribution function g(r) of ions in body-centered-cubic and face-centered-cubic Coulomb crystals is calculated using the harmonic-lattice (HL) approximation in a wide temperature range, from the high-temperature classical regime (T⪢ℏωp, ωp is the ion plasma frequency)...
Number302006LosAlamosScience161PairDistributionFunctionforNanoparticleStudiesComposedofonlyafewthou-sandatoms,ananoparticlecanhaveuniqueoptical,elec-tron..
两个peak之间,原子中心在preferred的nearest neighbor 和 下一个nearest neighbor 会有exclusion of each ...
Reduced pair distribution functions,G(r), obtained from a Fourier transformation ofS(Q) and Atomic configurations for the 75Li2S-25P2S5glasses: (a)G(r) before annealing and after annealing at 120 °C, 180 °C, 200 °C, 240 °C, and 270 °C. (b) Typical atomic configuratio...