Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys
The structural, electronic, mechanical and thermal properties of Ir₁₋xRhx alloys was studied systematically using ab initio density functional theory at different concentration (x = 0.00, 0.25, 0.50, 0.75, 1.00). The Special Quasirandom Structure method was used to make the alloys with FCC structure...
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| Дата: | 2015 |
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| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2015
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/153447 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys / Sh. Ahmed, M. Zafar, M. Shakil, M.A. Choudhary // Condensed Matter Physics. — 2015. — Т. 18, № 2. — С. 23601: 1–12. — Бібліогр.: 62 назв. — англ. |
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irk-123456789-1534472019-06-15T01:29:48Z Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys Ahmed, Sh. Zafar, M. Shakil, M. Choudhary, M.A. The structural, electronic, mechanical and thermal properties of Ir₁₋xRhx alloys was studied systematically using ab initio density functional theory at different concentration (x = 0.00, 0.25, 0.50, 0.75, 1.00). The Special Quasirandom Structure method was used to make the alloys with FCC structure with four atoms per unit cell. The ground state properties such as lattice constant and bulk modulus were calculated to find the equilibrium atomic position for stable alloys. The calculated ground state properties are in good agreement with the experimental and previously presented other theoretical data. The electronic band structure and density of states were calculated to study the electronic properties for these alloys at different concentration. The electronic properties substantiate metallic behavior of alloys. The first principle density functional perturbation theory as implemented in quasiharmonic approximation was used for the calculation of thermal properties. We have calculated the thermal properties such the Debye temperatures, vibration energy, entropy, constant-volume specific heat and internal energy. The ab initio linear-response method was used for phonon densities of states calculations. Структурнi, електроннi, механiчнi i тепловi властивостi сплавiв Ir₁₋xRhx систематично дослiджено з використанням ab initio теорiї функцiоналду густини при рiзних концентрацiях (x = 0.00, 0.25, 0.50, 0.75, 1.00). Було використано метод спецiальної квазiвипадкової структури для моделювання сплавiв, що мають структуру FCC з чотирма атомами на одиничну комiрку. Були обчисленi властивостi основного стану, такi як постiйна ґратки та об’ємний модуль пружностi, для того, щоб знайти рiвноважнi положення атомiв для стiйких сплавiв. Обчисленi властивостi основного стану добре узгоджуються з експериментальними та iншими ранiше отриманими теоретичними даними. З метою вивчення електронних властивостей цих сплавiв при рiзних концентрацiях обчислено електронну зонну структуру та густину станiв. Електроннi властивостi обгрунтовують металiчну поведiнку сплавiв. Для обчислення теплових характеристик була використана першопринципна теорiя збурень функцiоналу густини, iмплементована у квазiгармонiчне наближення. Нами обчислено такi тепловi характеристики, як температура Дебая, енергiя коливань, ентропiя, питома теплоємнiсть при постiйному об’ємi та внутрiшня енергiя. Було використано ab initio метод лiнiйного вiдгуку для обчислення густини станiв фононiв. 2015 Article Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys / Sh. Ahmed, M. Zafar, M. Shakil, M.A. Choudhary // Condensed Matter Physics. — 2015. — Т. 18, № 2. — С. 23601: 1–12. — Бібліогр.: 62 назв. — англ. 1607-324X DOI:10.5488/CMP.18.26001 arXiv:1506.03966 PACS: 61.50f, 65, 71.15Mb, 71.20Be http://dspace.nbuv.gov.ua/handle/123456789/153447 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 |
The structural, electronic, mechanical and thermal properties of Ir₁₋xRhx alloys was studied systematically using ab initio density functional theory at different concentration (x = 0.00, 0.25, 0.50, 0.75, 1.00). The Special Quasirandom Structure method was used to make the alloys with FCC structure with four atoms per unit cell. The ground state properties such as lattice constant and bulk modulus were calculated to find the equilibrium atomic position for stable alloys. The calculated ground state properties are in good agreement with the experimental and previously presented other theoretical data. The electronic band structure and density of states were calculated to study the electronic properties for these alloys at different concentration. The electronic properties substantiate metallic behavior of alloys. The first principle density functional perturbation theory as implemented in quasiharmonic approximation was used for the calculation of thermal properties. We have calculated the thermal properties such the Debye temperatures, vibration energy, entropy, constant-volume specific heat and internal energy. The ab initio linear-response method was used for phonon densities of states calculations. |
| format |
Article |
| author |
Ahmed, Sh. Zafar, M. Shakil, M. Choudhary, M.A. |
| spellingShingle |
Ahmed, Sh. Zafar, M. Shakil, M. Choudhary, M.A. Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys Condensed Matter Physics |
| author_facet |
Ahmed, Sh. Zafar, M. Shakil, M. Choudhary, M.A. |
| author_sort |
Ahmed, Sh. |
| title |
Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys |
| title_short |
Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys |
| title_full |
Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys |
| title_fullStr |
Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys |
| title_full_unstemmed |
Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys |
| title_sort |
ab initio study of structural, electronic, and thermal properties of ir₁₋xrhx alloys |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/153447 |
| citation_txt |
Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys / Sh. Ahmed, M. Zafar, M. Shakil, M.A. Choudhary // Condensed Matter Physics. — 2015. — Т. 18, № 2. — С. 23601: 1–12. — Бібліогр.: 62 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:41:42Z |
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2023-05-20T17:41:42Z |
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