Exploring structural mechanisms in disordered materials using the activation-relaxation technique

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Exploring structural mechanisms in disordered materials using the activation-relaxation technique

Structural mechanisms in disordered materials like amorphous semiconductors and glasses can be explored with the activation-relaxation technique (ART). The application of a sequence of such mechanisms allows for the generation of well-relaxed structures. The method and its application in the study of the microscopic changes in amorphous silicon and silica glass are reviewed, and two recent impr...

متن کامل

Sampling activated mechanisms in proteins with the activation-relaxation technique.

The activated dynamics of proteins occur on time scales of milliseconds and longer. Standard all-atom molecular dynamics simulations are limited to much shorter times, of the order of tens of nanoseconds. Therefore, many activated mechanisms that are crucial for long-time dynamics will not be observed in such molecular dynamics simulation; different methods are required. Here, we describe in de...

متن کامل

Kinetic activation-relaxation technique.

We present a detailed description of the kinetic activation-relaxation technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials...

متن کامل

Activated sampling in complex materials at finite temperature: the properly obeying probability activation-relaxation technique.

While the dynamics of many complex systems is dominated by activated events, there are very few simulation methods that take advantage of this fact. Most of these procedures are restricted to relatively simple systems or, as with the activation-relaxation technique (ART), sample the conformation space efficiently at the cost of a correct thermodynamical description. We present here an extension...

متن کامل

Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

Copyright and reuse: The Warwick Research Archive Portal (WRAP) makes this work by researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable the material made available in WRAP ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Computer Physics Communications

سال: 1999

ISSN: 0010-4655

DOI: 10.1016/s0010-4655(99)00314-8