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  • XRD Data Processing and Interpretation

    XRD data analysis refers to a data processing method that obtains sample composition information through a series of processing and comparison of the original map. It can be divided into qualitative phase analysis, quantitative phase analysis and structural analysis. The phase information of the sample can be obtained through qualitative phase analysis, the content information of each phase in the sample can be obtained through quantitative phase analysis, and the atomic ratio, crystal lattice parameters, lattice type, and grain size of the sample can be obtained through structural analysis, crystallinity, texture and other information.

    T,C&A Lab provides reasonable data processing results to ensure the rationality and authenticity of data processing.

    XRD Data Processing and Interpretation

    Software Used to Process and Interpret XRD Data:

    • Search match
    • High score
    • MDI jade
    • Topas
    • Gsas
    • Reflex
    • Pcpdgwin

    Data analysis method

    • X-ray phase analysis
      • Qualitative analysis of phases: determine which phases consist of a substance (material)
      • Phase quantitative analysis: determine the content of each component phase
      • Phase quantitative analysis process:

      X-ray phase analysis

    • Determination of unit cell parameters
    • Directly measure the θ angle of a certain ray, and then calculate the lattice constant through the interplanar spacing formula and the Bragg formula.

    • Calculation of grain size
    • Calculation of grain size

      • Dhkl is the grain size perpendicular to the (hkl) plane direction (unit is Å)
      • λ is the X-ray wavelength used
      • β is the broadening of diffraction peak (khl) caused by grain refinement (unit is Rad)
      • K is a constant. If β is the half-height width of the diffraction peak, then K=0.89, if β is the integral width of the diffraction peak, then K=1
      • Scope of application: the grain size is 10~1000Å
    • Measurement of crystallinity
    • Determination of grain orientation

    XRD data analysis case

    Analysis of the phase structure on the surface of pure Al samples after He ion implantation

    XRD data analysis case

    • Pure Al:
      • The preferred orientation crystal plane on the surface is (200)
      • The peaks of other crystal planes are very weak
    • After He ion implantation:
      • There is no change in preferred orientation
      • The intensity of the corresponding peak of the (111) crystal plane is obviously enhanced
      • Only one obvious diffraction peak appeared at 40o

    T,C&A Lab

    The processing of XRD data has become the task of experts, who can understand the data and its format, as well as software, programs and databases. With the support of the most advanced XRD platform and expert team, T,C&A Lab is committed to helping customers with XRD experiment design, data collection and interpretation. Welcome to contact our experts for consultation.

    Service Process

    Service Process


    1. Suzuki, Y.; et al. Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach. Scientific reports 10.1 (2020): 1-11.

    Note: this service is for Research Use Only and Not intended for clinical use.

    T,C & A LAB is an independent lab providing quality or custom testing, characterization and analysis of a variety of materials. Our engaged experts are ready to help you.

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