Simulation of Crystal Growth by an Innovative Hybrid Density Functional Theory Continuum Solvation Approach: Kink Site Formation on Barite (001)-Reference-Cited by-同舟云学术

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Simulation of Crystal Growth by an Innovative Hybrid Density Functional Theory Continuum Solvation Approach: Kink Site Formation on Barite (001)

Published:2023-12-15 Issue:1 Volume:24 Page:159-170
ISSN:1528-7483
Container-title:Crystal Growth & Design
language:en
Short-container-title:Crystal Growth & Design

Author:

Rudin Stefan¹^ORCID,Kowalski Piotr M.²³^ORCID,Klinkenberg Martina¹,Bornhake Thomas²³,Bosbach Dirk¹,Brandt Felix¹

Affiliation:

1. Institute of Energy and Climate Research (IEK-6)─Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

2. Institute of Energy and Climate Research (IEK-13)─Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

3. Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), 52425 Jülich, Germany

Funder

Bundesministerium f?r Bildung und Forschung

Publisher

American Chemical Society (ACS)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.cgd.3c00809

Reference61 articles.

1. Recrystallization and Uptake of 226Ra into Ba-Rich (Ba,Sr)SO4 Solid Solutions

2. The solid solution–aqueous solution system (Sr,Ba,Ra)SO4 + H2O: A combined experimental and theoretical study of phase equilibria at Sr-rich compositions

3. Properties of the Pt(111)/electrolyte electrochemical interface studied with a hybrid DFT–solvation approach

4. Heterogeneous distribution of radionuclides, barium and strontium in phosphogypsum by-product

5. The mobility of radium-226 and trace metals in pre-oxidized subaqueous uranium mill tailings

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Anisotropy of Barite during Crystal Growth and the Uptake of Radium;Crystal Growth & Design;2024-09-10

2. A radiochemical lab-on-a-chip paired with computer vision to unlock the crystallization kinetics of (Ba,Ra)SO4;Scientific Reports;2024-04-25

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