Molecular dynamics simulation of radiation damage cascades in diamond
نویسندگان
چکیده
J. T. Buchan, M. Robinson, H. J. Christie, D. L. Roach, D. K. Ross, and N. A. Marks Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6845, Australia Nanochemistry Research Institute, Curtin University, Perth, Western Australia 6845, Australia Physics and Materials Research Centre, School of Computing, Science and Engineering, University of Salford, Salford, Greater Manchester M5 4WT, United Kingdom
منابع مشابه
NONSTOICHIOMETRIC COMPOUNDS Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores
DL_POLY_3 is a general purpose molecular dynamics (MD) simulation package designed to simulate systems of the order of tens of millions of particles and beyond by efficiently harnessing the power of modern computer clusters. Here we discuss the package design, functionality and report on performance and capability limits. We then report the application of DL_POLY_3 to study radiation cascades i...
متن کاملA new directional model for the electronic frictional forces in molecular dynamics simulations of radiation damage in metals
The damage caused by collision cascades in irradiated materials forms the initial conditions for longer term microstructural evolution. The exchange of energy between electrons and ions during cascades can significantly affect this damage. Models for incorporating this exchange within classical molecular dynamics (MD) simulations exist, but most approximate the ion-electron energy transfer via ...
متن کاملThe nature of high-energy radiation damage in iron: Modeling results
Understanding and predicting a material’s performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires the knowledge of the structure, morphology and amount of radiation-induced structural changes. We report the results of molecular dynamics simulations of high-energy radiation damage in iron in the range 0...
متن کاملSimulating radiation damage cascades in graphite
Molecular dynamics simulation is used to study radiation damage cascades in graphite. High statistical precision is obtained by sampling a wide energy range (100–2500 eV) and a large number of initial directions of the primary knock-on atom. Chemical bonding is described using the Environment Dependent Interaction Potential for carbon. Graphite is found to exhibit a radiation response distinct ...
متن کاملStructural changes at grain boundaries in bcc iron induced by atomic collisions
Symmetrical tilt and twist grain boundary structures have been simulated in bcc iron using a many-body potential of the Finnis-Sinclair form. Initial structures were relaxed to the local minimum energy configuration using molecular dynamics. The width and relative energies of the resulting grain boundaries have been calculated. Collision cascades have been initiated in the structure by impartin...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2015