کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7207408 | 1469068 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of mechanical stress on the Raman and infrared bands of hydroxylapatite: A quantum mechanical first principle investigation
ترجمه فارسی عنوان
تأثیر تنشهای مکانیکی بر روی رامان و نوارهای مادون قرمز هیدروکسی آپاتیت: یک تحقیق اصل اول مکانیک کوانتومی
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مهندسی پزشکی
چکیده انگلیسی
The calcium apatite minerals are among the most studied in the biomaterial field because of their similarity with the mineral phase of bone tissues, which is mainly the hexagonal polymorph of hydroxylapatite. Given the growing interest both in the microscopic processes governing the behaviour of these natural biomaterials and in recent experimental methods to investigate the Raman response of hydroxylapatite upon mechanical loading, we report in the present work a detailed quantum mechanical analysis by DFT/B3LYP-D* approach on the Raman and infrared responses of hydroxylapatite upon deformation of its unit cell. From the vibrational results, the piezo-spectroscopic components Îν = Î ijÏij were calculated. For the first time to the authors' knowledge quantum mechanics (QM) was applied to resolve the piezo-spectroscopic response of hydroxylapatite. The QM results on the uniaxial stress responses of this phase on the piezo-spectroscopic components Î 11 and Î 33 of the symmetric P-O stretching mode were 2.54 ± 0.09 cmâ1/GPa and 2.56 ± 0.06 cmâ1/GPa, respectively (Raman simulation) and 2.48 ± 0.15 cmâ1/GPa and Î 33 = 2.74 ± 0.08 cmâ1/GPa, respectively, of the asymmetric P-O stretching (infrared spectroscopy simulation). These results are in excellent agreement with previous experimental data reported in literature. The quantum mechanical analysis of the other vibrational bands (not present in literature) shed more light on this new and very important application of both Raman and IR spectroscopies and extend the knowledge of the behaviour of hydroxylapatite, suggesting and addressing further experimental research and analytic strategy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of the Mechanical Behavior of Biomedical Materials - Volume 77, January 2018, Pages 683-692
Journal: Journal of the Mechanical Behavior of Biomedical Materials - Volume 77, January 2018, Pages 683-692
نویسندگان
Gianfranco Ulian, Giovanni Valdrè,