New methods for modelling processes within solids and at their surfaces
著者
書誌事項
New methods for modelling processes within solids and at their surfaces
Royal Society , Oxford University Press, c1993
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内容説明・目次
内容説明
Two developments are transforming the ways processes in materials are modelled. Developments in computing stem partly from faster machines with enhanced memory, partly form new strategies and general-purpose codes and partly from new graphics to help both expert and non-specialist. Developments in science encompass scale, sophistication and complexity. Parameter-free calculations are now common; many issues of excited states, high temperatures, interfaces and grain structure evolution are resolved. Atomistic studies at the microscopic extreme are linked to macroscopic approaches via the mesoscopic scale, at which texture matters. This transformation is changing ambitions in the way that modelling is exploited. The range of systems has grown as science takes up the challenges of technology; theory , once a simple framework, is proving an important means to design and optimize materials and their applications.
目次
- Understanding defects in semiconductors - spin-off from technology, G.A. Baraff
- ab initio Hartree-Fock treatment of ionic and semi-ionic compounds - state of the art, R. Dovesi et al
- role of parallel architectures in periodic boundary calculations, M.C. Payne
- discussion, A.M. Stoneham
- crystal excitation - survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals, A.L. Shluger et al
- direct free energy minimization methods - application to grain boundaries, A.P. Sutton
- discussion, P.A. Mulheran and A.M. Stoneham
- theory of impurity and defect induced instabilities, D.J. Chadi
- discussion, A.M. Stoneham
- modelling of catalysts and its relation to experimental problems, C. Richard et al
- the quantum-chemical basis of the catalytic reactivity of transition metals, R.A. Santen et al
- discussion, P.C.H. Mitchell and A.M. Stoneham
- simulation of growth processes, J.H. Harding
- electronic structure of surfaces and of absorbed species, J.B. Pendry
- discussion, A.M. Stoneham
- classical and quantum simulation of the surface properties of x-A1203, W.C. Mackrodt
- discussion, J.M. Thomas and G. Ackland
- atomistic modelling of diffusional phase transformations, A. Cerezo et al
- intermolecular interactions and the nature of orientational ordering in the solid fullerenes C60 and C70, Ailan Cheng et al
- discussion, M. Lal
- simulations of materials - from electrons to friction, Uzi Landman et al
- ab initio cluster calculations of defects in solids, R. Jones
- discussion, P.C.H. Mitchell
- hardware and quantum mechanical calculations, E. Wimmer
- discussion, A.M. Stoneham.
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