Atomic/Molecular-Level Simulations of Laser–Materials Interactions

Leonid V. Zhigilei, Zhibin Lin, Dmitriy S. Ivanov, Elodie Leveugle, William H. Duff, Derek Thomas, Carlos Sevilla, Stephen J. Guy

Research output: Chapter in Book/Report/Conference proceedingChapter

23 Scopus citations


Molecular/atomic-level computer modeling of laser–materials interactions is playing an increasingly important role in the investigation of complex and highly nonequilibrium processes involved in short-pulse laser processing and surface modification. This chapter provides an overview of recent progress in the development of computational methods for simulation of laser interactions with organic materials and metals. The capabilities, advantages, and limitations of the molecular dynamics simulation technique are discussed and illustrated by representative examples. The results obtained in the investigations of the laser-induced generation and accumulation of crystal defects, mechanisms of laser melting, photomechanical effects, and spallation, as well as phase explosion and massive material removal from the target (ablation) are outlined and related to the irradiation conditions and properties of the target material. The implications of the computational predictions for practical applications, as well as for the theoretical description of the laser-induced processes are discussed.

Original languageEnglish (US)
Title of host publicationSpringer Series in Materials Science
PublisherSpringer Verlag
Number of pages37
StatePublished - 2010
Externally publishedYes

Publication series

NameSpringer Series in Materials Science
ISSN (Print)0933-033X
ISSN (Electronic)2196-2812

Bibliographical note

Funding Information:
Financial support of this work is provided by the National Science Foundation (USA) through grants CTS-0348503, DMII-0422632, CMMI-0800786, and DMR-0907247. The authors would like to thank Barbara J. Garrison of Penn State University (USA), Aaron T. Sellinger and James M. Fitz-Gerald of the University of Virginia (USA), Antonio Miotello of the University of Trento (Italy), Nadezhda Bulgakova of the Institute of Thermophysics SB RAS (Russia), Alfred Vogel of the Institute of Biomedical Optics in L?beck (Germany), Roland Hergenr?der of the Institute for Analytical Sciences in Dortmund (Germany), and Tatiana Itina and J?rg Hermann of the CNRS Laboratory of Lasers, Plasmas, and Photonic Processing in Marseille (France), for insightful and stimulating discussions.

Publisher Copyright:
© 2010, Springer-Verlag Berlin Heidelberg.


  • Direct Simulation Monte Carlo
  • Embed Atom Method
  • Material Interaction
  • Molecular Dynamic Method
  • Molecular Dynamic Model


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