Molecular Dynamics Simulation of Cluster-Beam-Surface Impact Processes for Metallic Phases

Article type: Research Article

Authors: Kholmurodov, Kholmirzo^{a; 1; 2} | Puzynin, Igor^b | Smith, William^c | Yasuoka, Kenji^d | Ebisuzaki, Toshikazu^a

Affiliations: [a] Computational Science Division, Advanced Computing Center, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan, Tel: +81-48-467-9415. Fax: +81-48-467-4078 | [b] Laboratory of Information Technologies, Joint Institute for Nuclear Research, Dubna, Moscow region, 141980, Russia | [c] Daresbury Laboratory, Daresbury, Warrington, Cheshire, UK, WA4 4AD | [d] Department of Mechanical Engineering, Keio University, Yokohama 223-8522, Japan

Correspondence: [2] The address for manuscript correspondence: Kholmirzo Kholmurodov, Computational Science Division, Advanced Computing Center, The Institute of Physical and Chemical Research (RIKEN), Hirosawa 2-1, Wako, Saitama 351-0198, Japan. Tel: +81-48-467-9415. Fax: +81-48-467-4078. E-mail: [email protected], [email protected].

Note: [1] Permanent address: Laboratory of Information Technologies, Joint Institute for Nuclear Research, Dubna, Moscow region, 141980, Russia.

Abstract: An optimized version of the DL_POLY molecular dynamics simulation code [K. Kholmurodov. W. Smith, K. Yasuoka, and T. Ebisuzaki, Comput. Phys. Commun. 125, 167(2000)] has been used to study the cluster-beam surface impact processes for the metallic phase. The interaction of an energetic cluster of atoms with a solid surface was investigated using the Finnis-Sinclair many-body potential. The characteristics of the collision range from soft landing (< 0.1 eV/atom) up to higher impact energies (> 3 eV/atom). Modification of the surface, exposed to highly energetic cluster-beams, was studied by monitoring the molecular dynamics configurations of the system in real time and defining the critical impact energies, necessary to produce implantation. The density and temperature distributions in the cluster substrate system, under high energy irradiation, were investigated in detail.

Keywords: Molecular dynamics simulation, impact processes, DL_POLY code, clusters, solid surface, large system

DOI: 10.3233/JCM-2002-21-219

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 1-2, pp. 141-147, 2002