An Integrated Software for Computing Mechanical Properties of Crystalline Material by Means of XRD

Abstract

An integrated software for calculating the major mechanical properties of materials was newly programmed. The material mechanical properties are determined from a peak position and the broadness of X-ray diffraction (XRD) line using profile function method, including Gaussian, Parabola, Half-width, and Centroid. The X-ray diffraction line in software is also corrected by the generalized X-ray absorption function. The results show that the precision coefficient (R2) of the dhkl-sin2 ψ linear regression depends on tested materials and the method of the 2θ determination. The Parabola and Gaussian methods show greater fitting accuracy in comparison to the other two methods in determining stress. The mechanical properties calculated using this software agreed well with the values determined from the conventional methods. In addition, this XRD software also allows computing the 95% confidential limits of the results from a single measurement without conducting repetitive measurements. Therefore, the new software allows widening the experimental scopes of an X-ray diffraction device in both laboratories and the industrial sector.

Keywords

• X-ray diffraction
• hardness evaluation
• residual stress
• analysis of phase compositions
• integrated software