Risto M Nieminen 2002 J. Phys.: Condens. Matter 14 2859 doi:10.1088/0953-8984/14/11/306
From atomistic simulation towards multiscale modelling of materials
Risto M Nieminen
Show affiliationsThis paper discusses some current trends in computational materials science, especially the striving to forge links between modelling activities at various length and timescales. At the atomistic scale, methods based on quantum mechanical, especially density-functional, theories for electronic properties link to atomic/molecular dynamics and kinetic Monte Carlo simulations. Coarse graining leads to lattice-gas and cellular automata, and eventually to continuum equations solved by finite-element and finite-difference techniques. As examples of hierarchical modelling of materials, the paper describes recent work on anisotropic chemical etching of silicon, irradiation processing of fullerenes, oxygen clustering in silicon and self-diffusion in the compound semiconductor GaSb.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
81.65.Cf Surface cleaning, etching, patterning
61.80.Fe Electron and positron radiation effects
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
- Subjects
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Condensed matter: electrical, magnetic and optical
- Dates
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Issue 11 (25 March 2002)
Received 23 November 2001, in final form 14 January 2002
Published 8 March 2002
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From atomistic simulation towards multiscale modelling of materials
Risto M Nieminen 2002 J. Phys.: Condens. Matter 14 2859
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