Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials
Through first-principles calculation based on the density functional theory (DFT) within the pseudo potentialplane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials. The calculated lattice parameters are in good ag...
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| Видавець: | Інститут фізики конденсованих систем НАН України |
|---|---|
| Дата: | 2016 |
| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2016
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/156538 |
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| Цитувати: | Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials / S. Bensalem, M. Chegaar, A. Bouhemadou // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43601: 1–10. — Бібліогр.: 41 назв. — англ. |
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irk-123456789-1565382019-06-19T01:28:14Z Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials Bensalem, S. Chegaar, M. Bouhemadou, A. Through first-principles calculation based on the density functional theory (DFT) within the pseudo potentialplane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials. The calculated lattice parameters are in good agreement with experimental and theoretical reported data. The elastic constants are calculated for both compounds using the static finite strain scheme. The hydrostatic pressure action on the elastic constants predicts that both materials are mechanically stable up to 10 GPa. The polycrystalline mechanical parameters, i.e., the anisotropy factor (A), bulk modulus (B), shear modulus (G), Young’s modulus (E), Lame’s coefficient (λ) and Poisson’s ratio (ν) have been estimated from the calculated single crystal elastic constants. The analysis of B/G ratio shows that the two studied compounds behave as ductile. Based on the calculated mechanical parameters, the Debye temperature and the thermal conductivity have been probed. In the framework of the quasi-harmonic approximation, the temperature dependence of the lattice heat capacity of both crystals has been investigated. Використовуючи першопринципнi обчислення, що базуються на теорiї функцiоналу густини в рамках пiдходу псевдопотенцiал-плоска хвиля, ми вивчаємо структурнi, механiчнi i термiчнi властивостi дiамантових матерiалiв Cu₂CdSnSe₄ i Cu₂HgSnSe₄. Обчисленi параметри гратки добре узгоджуються з експериментальними i теоретичними результатами. Константи пружностi обчислено для обох сполук, використовуючи схему статичних скiнченних деформацiй. Дiя гiдростатичного тиску на константи пружностi передбачає, що обидва матерiали є стiйкими аж до 10 ГПа. Полiкристалiчнi механiчнi властивостi, а саме, коефiцiєнт анiзотропiї (A), об’ємний модуль (B), модуль зсуву (G), модуль Юнга (E), коефiцiент Ламе (λ) i вiдношення Пуасона (ν) були отриманi з обчислень пружних констант монокристалу. Аналiз вiдношення B/G показує, що обидвi сполуки поводяться як пластичнi. Базуючись на обчисленнях механiчних параметрiв, дослiджено температуру Дебая i термiчну провiднiсть. В рамках квазiгармонiчного наближення дослiджено температурну залежнiсть питомої теплоємностi гратки обох кристалiв. 2016 Article Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials / S. Bensalem, M. Chegaar, A. Bouhemadou // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43601: 1–10. — Бібліогр.: 41 назв. — англ. 1607-324X PACS: 63.20.dk, 62.20.D-, 62.20.fk, 65.40.Ba DOI:10.5488/CMP.19.43601 arXiv:1612.07176 http://dspace.nbuv.gov.ua/handle/123456789/156538 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
Through first-principles calculation based on the density functional theory (DFT) within the pseudo potentialplane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu₂CdSnSe₄
and Cu₂HgSnSe₄ adamantine materials. The calculated lattice parameters are in good agreement with experimental and theoretical reported data. The elastic constants are calculated for both compounds using the static
finite strain scheme. The hydrostatic pressure action on the elastic constants predicts that both materials are
mechanically stable up to 10 GPa. The polycrystalline mechanical parameters, i.e., the anisotropy factor (A),
bulk modulus (B), shear modulus (G), Young’s modulus (E), Lame’s coefficient (λ) and Poisson’s ratio (ν) have
been estimated from the calculated single crystal elastic constants. The analysis of B/G ratio shows that the two
studied compounds behave as ductile. Based on the calculated mechanical parameters, the Debye temperature
and the thermal conductivity have been probed. In the framework of the quasi-harmonic approximation, the
temperature dependence of the lattice heat capacity of both crystals has been investigated. |
| format |
Article |
| author |
Bensalem, S. Chegaar, M. Bouhemadou, A. |
| spellingShingle |
Bensalem, S. Chegaar, M. Bouhemadou, A. Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials Condensed Matter Physics |
| author_facet |
Bensalem, S. Chegaar, M. Bouhemadou, A. |
| author_sort |
Bensalem, S. |
| title |
Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials |
| title_short |
Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials |
| title_full |
Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials |
| title_fullStr |
Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials |
| title_full_unstemmed |
Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials |
| title_sort |
computational insight on the structural, mechanical and thermal properties of cu₂cdsnse₄ and cu₂hgsnse₄ adamantine materials |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/156538 |
| citation_txt |
Computational insight on the structural, mechanical and thermal properties of Cu₂CdSnSe₄ and Cu₂HgSnSe₄ adamantine materials / S. Bensalem, M. Chegaar, A. Bouhemadou // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43601: 1–10. — Бібліогр.: 41 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT bensalems computationalinsightonthestructuralmechanicalandthermalpropertiesofcu2cdsnse4andcu2hgsnse4adamantinematerials AT chegaarm computationalinsightonthestructuralmechanicalandthermalpropertiesofcu2cdsnse4andcu2hgsnse4adamantinematerials AT bouhemadoua computationalinsightonthestructuralmechanicalandthermalpropertiesofcu2cdsnse4andcu2hgsnse4adamantinematerials |
| first_indexed |
2023-05-20T17:49:41Z |
| last_indexed |
2023-05-20T17:49:41Z |
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1796154181909741568 |