Electron density and thermal motion of diamond at elevated temperatures

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

doi:10.1107/S2053273322010154

Electron density and thermal motion of diamond at elevated temperatures

Bidragets oversatte titel: Elektrondensitet og termisk bevægelse i diamant ved høje temperaturer

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

^*Corresponding author af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

Abstract

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.

Bidragets oversatte titel	Elektrondensitet og termisk bevægelse i diamant ved høje temperaturer
Originalsprog	Engelsk
Tidsskrift	Acta Crystallographica Section A: Foundations and Advances
Vol/bind	79
Nummer	Part 1
Sider (fra-til)	41-50
Antal sider	10
ISSN	2053-2733
DOI	https://doi.org/10.1107/S2053273322010154
Status	Udgivet - jan. 2023

Emneord

Charge density
Materials chemistry
Debye temperature
Powder x-ray diffraction
Density functional theory

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abstract = "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.",

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Electron density and thermal motion of diamond at elevated temperatures. / Beyer, Jonas; Grønbech, Thomas Bjørn Egede; Zhang, Jiawei et al.
I: Acta Crystallographica Section A: Foundations and Advances, Bind 79, Nr. Part 1, 01.2023, s. 41-50.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

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AU - Grønbech, Thomas Bjørn Egede

AU - Zhang, Jiawei

AU - Kato, Kenichi

AU - Iversen, Bo Brummerstedt

PY - 2023/1

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AB - 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.

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Electron density and thermal motion of diamond at elevated temperatures

Abstract

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