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Progress in Chemistry 2020, Vol. 32 Issue (8): 1219-1230 DOI: 10.7536/PC200210 Previous Articles   Next Articles

• Review •

Local Structure Determination Based on Total Scattering and Condensed Matter

Qiang Li1, Kun Lin1, Xianran Xing1,**()   

  1. 1. Beijing Advanced Innovation Center for Materials Genome Engineering, Institute of Solid State Chemistry, University of Science and Technology Beijing, Beijing 100083, China
  • Received: Revised: Online: Published:
  • Contact: Xianran Xing
  • About author:
    ** e-mail:
  • Supported by:
    National Natural Science Foundation of China(21590793); National Natural Science Foundation of China(21731001)
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The packing form of atoms or molecules in the structure and elemental spatial distribution are the core problems of condensed matter. Precise revelation of local structure is one of the most important methods to address such kind of issues. The acquisition of local structural information, which is directly correlated to chemical bonding, provides the deep insight of chemical reaction and understanding for the intrinsic structure-function relationship of design for functional materials. The atomic pair distribution function(PDF) based on the total scattering method, considering the spatial distribution regularities of atomic pair distance in radial direction, demonstrates the full-range structural information of condensed matter systems with different crystallinity and agglomeration. This review starts from the theoretical basis of total scattering and PDF. Refer to the differences of aggregation morphology and structural chemistry features, the representative examples with local structural novelty are shown. The specific introduction for the recent results about structural evolution demonstrate the distinct characteristics from short to long range during the application of the atomic pair distribution function combining in-situ temperature field and reverse monte carlo method. The new viewpoint from the local structure to the chemical reaction, optimization of functional properties and responses to external fields is proposed.

Contents

1 Introduction

2 The superiority of PDF in the study of short-range coordination structure in disordered solid and liquid

3 Local structural information of ordered solids from total scattering

4 Short-range ordering in nano materials and interfaces

5 PDF in chemical reaction

6 Conclusion and outlook

Key words: total scattering, atomic pair distribution function, condensed matter, local structure, reverse monte carlo
Fig.1 (a) The total scattering pattern of AgBr. The inset shows the magnified shaded region with the red dashed line as the diffuse scattering part[13];(b) PDF of Pt nanoparticles, neighbouring coordination and the corresponding physical meanings of each part in the atomic pair distribution function.
Table 1 Comparison of method for local structure and others[17]
Method Real-space mode Detection area Features
PDF Direct Overall Full range
PXRD Direct Overall Long range
EXAFS Direct Overall Local, Radial, elemental sensitivity
XANES Indirect Overall Local, spatial, elemental sensitivity
NMR Indirect Overall Partial nuclear sensitivity
HRTEM Direct Part Projection
STM/ AFM Direct Part Surface
Atom probe tomographic Direct Part Elemental sensitivity
Fig.2 Partial PDF of glassy GeSe2 from Gaussian fits[24]
Fig.3 (a) The compressive stress-strain curve of Cu64.5Zr35.5 bulk metallic glass. Inset is the 2D diffraction pattern without applied stress and loading direction.(b) The isotropic(ρ0)and anisotropic(ρ2) components of pair distribution function for Cu64.5Zr35.5 bulk metallic glass under the compressive stress[25]
Fig.4 (a,b) The total structure factor and PDF of liquid Zn as the function of temperature;(c,d) The total structure factor and PDF of liquid In as the function of temperature. The inset shows the amplified region with dashed box[26]
Fig.5 The partial PDF of H2O from neutron total scattering and isotopic substitution[27]
Fig.6 The PDF of Ga1-xInxAs under 10 K[31]
Fig.7 Temperature dependence of nearest and next-nearest Zn-C/N bond length in Zn(CN)2[33]
Fig.8 (a) The linkage between ZrO6 octahedron and WO4 tetrahedron and the rotating mode;(b) Temperature dependence of the short-range region in the PDF of ZrW2O8[35]
Fig.9 (a,b) PDF fit of(Sc0.85Ga0.05Fe0.1)F3 with cubic(a) and rhombohedral(b) models[36];(c) The short-range region of PDF fit for antiperovskite Mn3Cu1-xGexN with T4 model[37]
Fig.10 (a) RMC for the PDF of UO2.07 under high temperature[38];(b) Fitting result for the PDF of r-WS2[39]
Fig.11 (a) PDF and RMC of Pt41Ni59 nanoparticles[43];(b) Local phases and PDF fitting based on L10 phase for ordered PtFe nanoparticles[44]
Fig.12 (a) PDF of CeO2 nanoparticles and the local coordination;(b) PDF fitting based on tetragonal phase for CeO2 nanoparticles[45];(c,d) HRTEM image of SnO2 twin crystal nanowires and PDF fitting[46]
Fig.13 (a) Honeycomb representation of the transition metal layer in Li(NiMn)0.5O2 and(b) the RMC of PDF[47];(c) Ex-situ PDF of silicon negative electrodes during first discharge[48]
Fig.14 (a)PDF of 4 nm SnO2 with adsorbed water or ethanol under 200 ℃ and 300 ℃[52];(b)Differential PDF of γ-Al2O3 with arsenate adsorbing[53]
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