In the present paper, the contributions of dislocations and grain boundaries to the broadening of diffraction line profile have been delineated. Contribution of each factor is studied on single as well as poly crystalline ‘virtual samples’ containing different dislocation configurations generated by molecular dynamics and evaluating the simulated X-ray diffraction line profiles of these samples. Individual contributions to diffraction line profiles by different sample features, such as domain size, dislocations, grain boundaries, have been isolated by deconvoluting the evaluated diffraction line profiles. The diffraction line profiles exhibited significant asymmetry and peak splitting in the case of dislocations with predominantly edge character. It has been shown that splitting of diffraction peaks carries information about the magnitude of Burger's vectors of the dislocations. Application of the variance method based on single peak fitting and Wilkens method based on whole powder pattern fitting of line profile analysis on the computed diffraction line profiles, showed that while accurate domain size estimation was possible, there was an under estimation of dislocation density at the high dislocation density and small grain size regime considered in the present study. © 2019 Elsevier B.V.