Exploring grain boundary energy landscapes with the activation-relaxation technique
نویسندگان
چکیده
منابع مشابه
Exploring protein energy landscapes with hierarchical clustering.
In this work we present a new method for investigating local energy minima on a protein energy landscape. The CABS (CAlpha, CBeta and the center of mass of the Side chain) method was employed for generating protein models, but any other method could be used instead. Cα traces from an ensemble of models are hierarchical clustered with the HCPM (Hierarchical Clustering of Protein Models) method. ...
متن کاملKinetic 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 کاملIntermittent relaxation in hierarchical energy landscapes.
We numerically simulate a thermalization process in an energy landscape with hierarchically organized metastable states. The initial configuration is chosen to have a large energy excess relative to the thermal equilibrium value at the running temperature. We show that the initial energy surplus is dissipated in a series of intermittent bursts, or quakes, whose rate decreases as the inverse of ...
متن کاملStructural relaxation in Morse clusters: Energy landscapes
We perform a comprehensive survey of the potential energy landscapes of 13-atom Morse clusters, and describe how they can be characterized and visualized. Our aim is to detail how the global features of the funnel-like surface change with the range of the potential, and to relate these changes to the dynamics of structural relaxation. We find that the landscape becomes rougher and less steep as...
متن کاملSampling 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 کاملذخیره 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: Scripta Materialia
سال: 2013
ISSN: 1359-6462
DOI: 10.1016/j.scriptamat.2013.02.038