Modeling vibrational behavior of silicon nanowires using accelerated molecular dynamics simulations
Author(s):
Article Type:
Research/Original Article (دارای رتبه معتبر)
Abstract:
The classical methods utilized for modeling the nano-scale systems are not practical because of the enlarged surface effects that appear at small dimensions. Contrarily, implementing more accurate methods results in prolonged computations as these methods are highly dependent on quantum and atomistic models and they can be employed for very small sizes in brief time periods. In order to speed up the molecular dynamics (MD) simulations of the silicon structures, coarse-graining (CG) models are put forward in this research. The procedure consists of establishing a map between the main structure’s atoms and the beads comprising the CG model and modifying the systems parameters such that the original and the CG models reach identical physical parameters. The accuracy and speed of this model is investigated by carrying out various static and dynamic simulations and assessing the effect of size. The simulations show that for a nanowire with thickness over 10a, where parameter a is the lattice constant of diamond structure, the Young modulus obtained by CG and MD models differs less than 5 percent. The results also show that the corresponding CG model behaves 190 time faster compared to the AA model.
Keywords:
Language:
English
Published:
Scientia Iranica, Volume:27 Issue: 2, Mar-Apr 2020
Pages:
819 to 827
https://magiran.com/p2119848
دانلود و مطالعه متن این مقاله با یکی از روشهای زیر امکان پذیر است:
اشتراک شخصی
با عضویت و پرداخت آنلاین حق اشتراک یکساله به مبلغ 1,390,000ريال میتوانید 70 عنوان مطلب دانلود کنید!
اشتراک سازمانی
به کتابخانه دانشگاه یا محل کار خود پیشنهاد کنید تا اشتراک سازمانی این پایگاه را برای دسترسی نامحدود همه کاربران به متن مطالب تهیه نمایند!
توجه!
- حق عضویت دریافتی صرف حمایت از نشریات عضو و نگهداری، تکمیل و توسعه مگیران میشود.
- پرداخت حق اشتراک و دانلود مقالات اجازه بازنشر آن در سایر رسانههای چاپی و دیجیتال را به کاربر نمیدهد.
In order to view content subscription is required
Personal subscription
Subscribe magiran.com for 70 € euros via PayPal and download 70 articles during a year.
Organization subscription
Please contact us to subscribe your university or library for unlimited access!