Influence of temperature and point defects on the X-ray diffraction pattern of graphite

The atomic structure of pure and defective graphite has been modelled using classical many body potentials from which simulated powder X-ray Diffraction (XRD) patterns were produced the Debyer software. changes in XRD due to both heating inclusion defects investigated. After heating, results show a shift 004 Laue peak qualitative agreement with experiment. c parameter is shown increase over temperature range 0 – 1000 K but there slight reduction this range. scattering angle for reduces introduction up ≈5% defect concentration vacancies interstitials larger case interstitials. intensity reduced increasing (25% at 5% concentration), remains relatively constant vacancies. small percentage causes an parameters cause parameter.