Electron density and thermal motion of diamond at elevated temperatures

Jonas Beyer, Thomas Bjørn Egede Grønbech, Jiawei Zhang, Kenichi Kato, Bo Brummerstedt Iversen*

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review


The electron density and thermal motion of diamond are determined at nine temperatures between 100 K and 1000 K via synchrotron powder X-ray diffraction (PXRD) data collected on a high-accuracy detector system. Decoupling of the thermal motion from the thermally smeared electron density is performed via an iterative Wilson-Hansen-Coppens-Rietveld procedure using theoretical static structure factors from density functional theory (DFT) calculations. The thermal motion is found to be harmonic and isotropic in the explored temperature range, and excellent agreement is observed between experimental atomic displacement parameters (ADPs) and those obtained via theoretical harmonic phonon calculations (HPC), even at 1000 K. The Debye temperature of diamond is determined experimentally to be ΘD = 1883 (35) K. A topological analysis of the electron density explores the temperature dependency of the electron density at the bond critical point. The properties are found to be constant throughout the temperature range. The robustness of the electron density confirms the validity of the crystallographic convolution approximation for diamond in the explored temperature range.

Translated title of the contributionElektrondensitet og termisk bevægelse i diamant ved høje temperaturer
Original languageEnglish
JournalActa Crystallographica Section A: Foundations and Advances
IssuePart 1
Pages (from-to)41-50
Number of pages10
Publication statusPublished - Jan 2023


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