کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1564416 | 999648 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Interatomic potential for Si–O systems using Tersoff parameterization
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A parameter set for Tersoff potential has been developed to investigate the structural properties of Si–O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO2 glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO2. The radial distribution function and phonon density of states of SiO2 glass generated by MD simulation were in excellent agreement with those of SiO2 glass obtained experimentally.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 39, Issue 2, April 2007, Pages 334–339
Journal: Computational Materials Science - Volume 39, Issue 2, April 2007, Pages 334–339
نویسندگان
Shinji Munetoh, Teruaki Motooka, Koji Moriguchi, Akira Shintani,