دورية أكاديمية
Extreme pressure conditions of BaS based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
| العنوان: | Extreme pressure conditions of BaS based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties |
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| المؤلفون: | Dejan Zagorac, Jelena Zagorac, Klaus Doll, Maria Čebela, Branko Matović |
| المصدر: | Processing and Application of Ceramics, Vol 13, Iss 4, Pp 401-410 (2019) |
| بيانات النشر: | University of Novi Sad, 2019. |
| سنة النشر: | 2019 |
| المجموعة: | LCC:Clay industries. Ceramics. Glass |
| مصطلحات موضوعية: | dft, mechanical properties, semiconductors, high pressure, barium sulphide, Clay industries. Ceramics. Glass, TP785-869 |
| الوصف: | A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density Approximations (LDA) and Generalized Gradient Approximation (GGA) functionals. In particular, a detailed investigation of structural changes and its corresponding volume effect up to 100 GPa, with gradual pressure increase, has been performed from the first principles. Band gap engineering of the experimentally observed BaS phases at high pressures has been simulated and structure-property relationship is investigated. For each of the predicted and experimentally observed BaS structures, elastic constants and mechanical properties under compression have been investigated (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new perspective of barium sulphide as a high pressure material with application in ceramics, optical and electrical technologies. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1820-6131 2406-1034 |
| العلاقة: | http://www.tf.uns.ac.rs/publikacije/PAC/pdf/PAC%2046%2009.pdfTest; https://doaj.org/toc/1820-6131Test; https://doaj.org/toc/2406-1034Test |
| DOI: | 10.2298/PAC1904401Z |
| الوصول الحر: | https://doaj.org/article/c2193658fffe47859ef948bffe6a9587Test |
| رقم الانضمام: | edsdoj.2193658fffe47859ef948bffe6a9587 |
| قاعدة البيانات: | Directory of Open Access Journals |
| تدمد: | 18206131 24061034 |
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| DOI: | 10.2298/PAC1904401Z |