Extended theoretical analysis of crystallisation kinetics being studied by in situ XRD

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F20%3A39916664" target="_blank" >RIV/00216275:25310/20:39916664 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.tandfonline.com/doi/abs/10.1080/14786435.2019.1704901?journalCode=tphm20" target="_blank" >https://www.tandfonline.com/doi/abs/10.1080/14786435.2019.1704901?journalCode=tphm20</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/14786435.2019.1704901" target="_blank" >10.1080/14786435.2019.1704901</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Extended theoretical analysis of crystallisation kinetics being studied by in situ XRD

Popis výsledku v původním jazyce

Theoretical simulations were used to study the consequences of simplifying the replacement of the step-wise in situ X-ray diffraction (XRD) temperature programme by simple linear heating (at corresponding effective heating rate) during the kinetic calculations based on the multivariate kinetic analysis. The simulations were performed for a large variety of step-wise non-isothermal in situ XRD temperature programmes, covering most practically used combinations of the temperature step magnitude Delta T, rate of heating, and duration of the isothermal hold Delta t. To achieve the universal interpretation of the obtained results, the behaviour of the majority of crystallisation processes with commonly encountered kinetic profiles was explored: simulations were performed for single-process transformations with highly negative, symmetric and highly positive asymmetries; complex multi-process reactions with different degrees of sub-process overlaps and variable activation energy were analysed. It was found that the asymmetry and shape of the crystallisation peaks do not significantly influence the level of distortion of kinetic parameters. The main factors that increase the errors of in situ XRD kinetic evaluations are high Delta t, high Delta T and high activation energy (with the latter two being most important). Findings were discussed for the accuracy of the corresponding kinetic predictions. Generalisation of the present conclusions towards their universal utilisation for optimisation of in situ XRD experiments was suggested.

Název v anglickém jazyce

Extended theoretical analysis of crystallisation kinetics being studied by in situ XRD

Popis výsledku anglicky

Theoretical simulations were used to study the consequences of simplifying the replacement of the step-wise in situ X-ray diffraction (XRD) temperature programme by simple linear heating (at corresponding effective heating rate) during the kinetic calculations based on the multivariate kinetic analysis. The simulations were performed for a large variety of step-wise non-isothermal in situ XRD temperature programmes, covering most practically used combinations of the temperature step magnitude Delta T, rate of heating, and duration of the isothermal hold Delta t. To achieve the universal interpretation of the obtained results, the behaviour of the majority of crystallisation processes with commonly encountered kinetic profiles was explored: simulations were performed for single-process transformations with highly negative, symmetric and highly positive asymmetries; complex multi-process reactions with different degrees of sub-process overlaps and variable activation energy were analysed. It was found that the asymmetry and shape of the crystallisation peaks do not significantly influence the level of distortion of kinetic parameters. The main factors that increase the errors of in situ XRD kinetic evaluations are high Delta t, high Delta T and high activation energy (with the latter two being most important). Findings were discussed for the accuracy of the corresponding kinetic predictions. Generalisation of the present conclusions towards their universal utilisation for optimisation of in situ XRD experiments was suggested.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/GA17-11753S" target="_blank" >GA17-11753S: Kinetická analýza komplexních fyzikálně chemických procesů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Philosophical Magazine

ISSN

1478-6435

e-ISSN

—

Svazek periodika

100

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

713-727

Kód UT WoS článku

000503632300001

EID výsledku v databázi Scopus

2-s2.0-85076887511