کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
279712 1430353 2008 16 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular/cluster statistical thermodynamics methods to simulate quasi-static deformations at finite temperature
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مهندسی عمران و سازه
پیش نمایش صفحه اول مقاله
Molecular/cluster statistical thermodynamics methods to simulate quasi-static deformations at finite temperature
چکیده انگلیسی

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their “seamlessness” or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Solids and Structures - Volume 45, Issue 13, 30 June 2008, Pages 3918–3933
نویسندگان
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