Atomic contributions to ZnO mechanical properties at negative and positive pressures
The energy-volume curve of a crystalline solid is critically examined in terms of the mechanical contributions of its constituent atoms. In addition to the usual analysis in the positive compression regime, our computational approach covers the tensile behavior in the negative pressure region up to...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-05-01
|
| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724003425 |
| _version_ | 1797214905367003136 |
|---|---|
| author | Houssem Lakehal Hocine Chorfi Bachir Zouchoune Álvaro Lobato Ruth Franco Pilar Pertierra Miguel Á. Salvadó J. Manuel Recio |
| author_facet | Houssem Lakehal Hocine Chorfi Bachir Zouchoune Álvaro Lobato Ruth Franco Pilar Pertierra Miguel Á. Salvadó J. Manuel Recio |
| author_sort | Houssem Lakehal |
| collection | DOAJ |
| description | The energy-volume curve of a crystalline solid is critically examined in terms of the mechanical contributions of its constituent atoms. In addition to the usual analysis in the positive compression regime, our computational approach covers the tensile behavior in the negative pressure region up to the spinodal stability limit. Using the rich polymorphism of ZnO as a test-bed example, we propose two atomic decomposition schemes that are able to recover the bulk moduli and the critical strengths of four ZnO phases providing an intriguing interpretation of the chemical bonding network as a parallel circuit of mechanical resistors. Our scheme also allows the identification of the role played by the cation and anion in the densification of the high-pressure polymorphs and up to the material rupture points. This approach may help in the quest for tailored materials with outstanding mechanical performance. |
| first_indexed | 2024-04-24T11:21:36Z |
| format | Article |
| id | doaj.art-936c12a61f03420d89737b5c984b0de3 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-24T11:21:36Z |
| publishDate | 2024-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-936c12a61f03420d89737b5c984b0de32024-04-11T04:41:13ZengElsevierResults in Physics2211-37972024-05-0160107659Atomic contributions to ZnO mechanical properties at negative and positive pressuresHoussem Lakehal0Hocine Chorfi1Bachir Zouchoune2Álvaro Lobato3Ruth Franco4Pilar Pertierra5Miguel Á. Salvadó6J. Manuel Recio7Laboratoire de Chimie appliquée et Technologie des Matériaux, Université Larbi Ben M’Hidi, Oum El Bouaghi, 04000, Algeria; Unité, de Recherche de Chimie de l’Environnement et Moléculaire Structurale, University of Constantine (Mentouri), Constantine, 25000, AlgeriaPhysics Department, University of Constantine 1, Constantine, 25017, AlgeriaLaboratoire de Chimie appliquée et Technologie des Matériaux, Université Larbi Ben M’Hidi, Oum El Bouaghi, 04000, Algeria; Unité, de Recherche de Chimie de l’Environnement et Moléculaire Structurale, University of Constantine (Mentouri), Constantine, 25000, AlgeriaMALTA-Consolider Team and Departamento de Química Física, Universidad Complutense de Madrid, Madrid, 28040, SpainMALTA-Consolider Team and Departamento de Química Física y Analítica, Universidad de Oviedo, Oviedo, 33006, SpainMALTA-Consolider Team and Departamento de Química Física y Analítica, Universidad de Oviedo, Oviedo, 33006, SpainMALTA-Consolider Team and Departamento de Química Física y Analítica, Universidad de Oviedo, Oviedo, 33006, SpainMALTA-Consolider Team and Departamento de Química Física y Analítica, Universidad de Oviedo, Oviedo, 33006, Spain; Corresponding author.The energy-volume curve of a crystalline solid is critically examined in terms of the mechanical contributions of its constituent atoms. In addition to the usual analysis in the positive compression regime, our computational approach covers the tensile behavior in the negative pressure region up to the spinodal stability limit. Using the rich polymorphism of ZnO as a test-bed example, we propose two atomic decomposition schemes that are able to recover the bulk moduli and the critical strengths of four ZnO phases providing an intriguing interpretation of the chemical bonding network as a parallel circuit of mechanical resistors. Our scheme also allows the identification of the role played by the cation and anion in the densification of the high-pressure polymorphs and up to the material rupture points. This approach may help in the quest for tailored materials with outstanding mechanical performance.http://www.sciencedirect.com/science/article/pii/S2211379724003425First-principles calculationsEquation of stateNegative pressurePolymorphismZinc oxide |
| spellingShingle | Houssem Lakehal Hocine Chorfi Bachir Zouchoune Álvaro Lobato Ruth Franco Pilar Pertierra Miguel Á. Salvadó J. Manuel Recio Atomic contributions to ZnO mechanical properties at negative and positive pressures Results in Physics First-principles calculations Equation of state Negative pressure Polymorphism Zinc oxide |
| title | Atomic contributions to ZnO mechanical properties at negative and positive pressures |
| title_full | Atomic contributions to ZnO mechanical properties at negative and positive pressures |
| title_fullStr | Atomic contributions to ZnO mechanical properties at negative and positive pressures |
| title_full_unstemmed | Atomic contributions to ZnO mechanical properties at negative and positive pressures |
| title_short | Atomic contributions to ZnO mechanical properties at negative and positive pressures |
| title_sort | atomic contributions to zno mechanical properties at negative and positive pressures |
| topic | First-principles calculations Equation of state Negative pressure Polymorphism Zinc oxide |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724003425 |
| work_keys_str_mv | AT houssemlakehal atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures AT hocinechorfi atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures AT bachirzouchoune atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures AT alvarolobato atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures AT ruthfranco atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures AT pilarpertierra atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures AT miguelasalvado atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures AT jmanuelrecio atomiccontributionstoznomechanicalpropertiesatnegativeandpositivepressures |