Computational study of the stable atomic trapping sites in Ar lattice

Computational study of the stable atomic trapping sites in Ar lattice

Stable atomic trapping sites in the Lennard-Jones face-centered cubic Ar crystals are investigated by means of the global optimization strategy and convex hull concept for thermodynamic stability. Five generic site types are found in full accord with crystallographic intuition: interstitial within...

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Бібліографічні деталі
Дата:2019
Автори: Ozerov, G.K., Bezrukov, D.S., Buchachenko, A.A.
Формат: Стаття
Мова:English
Опубліковано: Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України 2019
Назва видання:Физика низких температур
Теми:
Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018)
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/175956
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Назва журналу:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Цитувати:Computational study of the stable atomic trapping sites in Ar lattice / G.K. Ozerov, D.S. Bezrukov, A.A. Buchachenko // Физика низких температур. — 2019. — Т. 45, № 3. — С. 347-355. — Бібліогр.: 44 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
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spelling irk-123456789-1759562021-02-04T01:31:19Z Computational study of the stable atomic trapping sites in Ar lattice Ozerov, G.K. Bezrukov, D.S. Buchachenko, A.A. Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018) Stable atomic trapping sites in the Lennard-Jones face-centered cubic Ar crystals are investigated by means of the global optimization strategy and convex hull concept for thermodynamic stability. Five generic site types are found in full accord with crystallographic intuition: interstitial within tetrahedral and octahedral hollows and substitutions, single, tetra- and hexavacancy. Their identities are established by radial distribution function analysis. Stability regions of these sites are mapped into the space of Lennard-Jones parameters of the guest–host interatomic interaction. Predictions made for the number and types of the stable sites for selected atoms (H, Mn, Na, Yb, Eu, Ba) are found to be in line with the results of more sophisticated models and matrix isolation spectroscopy experiments. Stable atomic trapping sites in the Lennard-Jones face-centered cubic Ar crystals are investigated by means of the global optimization strategy and convex hull concept for thermodynamic stability. Five generic site types are found in full accord with crystallographic intuition: interstitial within tetrahedral and octahedral hollows and substitutions, single, tetra- and hexavacancy. Their identities are established by radial distribution function analysis. Stability regions of these sites are mapped into the space of Lennard-Jones parameters of the guest–host interatomic interaction. Predictions made for the number and types of the stable sites for selected atoms (H, Mn, Na, Yb, Eu, Ba) are found to be in line with the results of more sophisticated models and matrix isolation spectroscopy experiments. Для исследования стабильных ловушек атомов в гранецентрированной кубической решетке аргона, моделируемой потенциалами Леннарда-Джонса, использованы методы глобальной оптимизации и оценки термодинамической устойчивости по методу выпуклых оболочек. В полном соответствии с интуитивными кристаллографическими соображениями обнаружены ловушки пяти общих типов: внедрения в тетраэдрическую и октаэдрическую полости решетки, замещение ее узла и замещения четырех- и шестиатомных вакансий. Индивидуальность этих типов установлена в результате анализа радиальных функций распределения атомов решетки. Представлены карты областей устойчивости ловушек всех типов в пространстве параметров взаимодействия Леннарда-Джонса между захваченным атомом и атомом решетки. Предсказания числа и типов устойчивых ловушек атомов H, Mn, Na, Yb, Eu и Ba, полученные на основе карт, согласуются с результатами более точных моделей и доступных экспериментов по матричной изоляции. 2019 Article Computational study of the stable atomic trapping sites in Ar lattice / G.K. Ozerov, D.S. Bezrukov, A.A. Buchachenko // Физика низких температур. — 2019. — Т. 45, № 3. — С. 347-355. — Бібліогр.: 44 назв. — англ. 0132-6414 http://dspace.nbuv.gov.ua/handle/123456789/175956 en Физика низких температур Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
topic Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018)
Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018)
spellingShingle Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018)
Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018)
Ozerov, G.K.
Bezrukov, D.S.
Buchachenko, A.A.
Computational study of the stable atomic trapping sites in Ar lattice
Физика низких температур
description Stable atomic trapping sites in the Lennard-Jones face-centered cubic Ar crystals are investigated by means of the global optimization strategy and convex hull concept for thermodynamic stability. Five generic site types are found in full accord with crystallographic intuition: interstitial within tetrahedral and octahedral hollows and substitutions, single, tetra- and hexavacancy. Their identities are established by radial distribution function analysis. Stability regions of these sites are mapped into the space of Lennard-Jones parameters of the guest–host interatomic interaction. Predictions made for the number and types of the stable sites for selected atoms (H, Mn, Na, Yb, Eu, Ba) are found to be in line with the results of more sophisticated models and matrix isolation spectroscopy experiments.
format Article
author Ozerov, G.K.
Bezrukov, D.S.
Buchachenko, A.A.
author_facet Ozerov, G.K.
Bezrukov, D.S.
Buchachenko, A.A.
author_sort Ozerov, G.K.
title Computational study of the stable atomic trapping sites in Ar lattice
title_short Computational study of the stable atomic trapping sites in Ar lattice
title_full Computational study of the stable atomic trapping sites in Ar lattice
title_fullStr Computational study of the stable atomic trapping sites in Ar lattice
title_full_unstemmed Computational study of the stable atomic trapping sites in Ar lattice
title_sort computational study of the stable atomic trapping sites in ar lattice
publisher Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
publishDate 2019
topic_facet Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018)
url http://dspace.nbuv.gov.ua/handle/123456789/175956
citation_txt Computational study of the stable atomic trapping sites in Ar lattice / G.K. Ozerov, D.S. Bezrukov, A.A. Buchachenko // Физика низких температур. — 2019. — Т. 45, № 3. — С. 347-355. — Бібліогр.: 44 назв. — англ.
series Физика низких температур
work_keys_str_mv AT ozerovgk computationalstudyofthestableatomictrappingsitesinarlattice
AT bezrukovds computationalstudyofthestableatomictrappingsitesinarlattice
AT buchachenkoaa computationalstudyofthestableatomictrappingsitesinarlattice
first_indexed 2023-10-18T22:40:07Z
last_indexed 2023-10-18T22:40:07Z
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