Computer simulation in materials science

Cillan M J 1991. Calculating the Properties of Materials from Scratch, In Meyer M and V Pontikis (Editors). Computer Simulation, NATO ASI Series E 205 (Computer Simulations in Materials Science) pp. 257-281. 

As we have repeatedly seen in this chapter, proponents of computer simulation in materials science had a good deal of scepticism to overcome, from physicists in particular, in the early days. A striking example of sustained scepticism overcome, at length, by a resolute champion is to be found in the history of CALPHAD, an acronym denoting CALculation of PHAse Diagrams. The decisive champion was an American metallurgist, Larry Kaufman. 

Galli, G., Parrinello, M., Ab initio molecular dynamics principles and practical implementation. In Computer Simulation in Material Science, Meyer, M., Pontikis, V., Eds. Kluwer Dordecht, 1991, p. 283... 

Phys. Rev. Lett. 1985, 55, 2471 b) G. Galli, M. Parrinello, Computer Simulation in Materials Science. V. Pontikis, M. Meyer, (eds), Kluwer, Dordrecht, 1991, and references cited therein. 

G. Galli and M. Parrinello, in Computer Simulations in Materials Science, Ed. by M. 

Madeleine Meyer and Vassilis Pontikis, Computer Simulation in Materials Science Interatomic Potentials, Simulation Techniques and Applications. Proceedings of the NATO Advanced Study Institute on Computer Simulation in Materials Science Interatomic Potentials, Simulation Techniques and Applications, in Aussols, France, 25 March—5 April 1991, in NATO ASI Series, Ser. E Applied Sciences, Vol. 205, Kluwer, Dordrecht, 1991. 

G. Gain, M. ParrineUo, Computer Simulations in Materials Science, M. Meyer, V. Pontikis, (Eds.) Kluwer 1991. 

G. Galli, and M. Parinello, 1991, in Computer Simulations in Material Science, NATO ASI Series E edited by M. Meyer and V. Pontikis Kluver Academic, Dordrecht, Applied Science Vol. 205, p. 283. 

Galli, G., and Parrinello, M., In Computer Simulations in Materials Science, Kluwer, Dordrecht, 1991. 

E. Kostenko and A. Melker, Proc. SPIE-Int. Soc. Opt. Eng., 3345 (New Approaches to High-Tech Materials Nondestructive Testing and Computer Simulations in Materials Science and Engineering), 187-192 (1998). 

Nose, S. (1991) In Computer Simulation in Materials Science (eds M. Meyer and V. 

Gillan, M.J. (1991) In Proc. NA TA ASIon Computer Simulation in Material Science, Vol. 

For reviews see G. Galli and M. Parrinello, in Computer Simulations in Material Science, NATO ASI Series E Applied Sciences, Vol. 205 ed. M. Meyer and V. Pontikis (Kluwer, Dordrecht, 1991), pp. 283-304 and R. Car, in Monte Carlo and Molecular Dynamics of Condensed Matter Systems, ed. K. Binder and G. Ciccotti (Italian Physical Society Publ., Bologna, 1995), pp. 601-634. 

G. Kresse, J. Hafner, and R. J. Needs, J. Phys. Condens. Matter 4, 7451 (1992). A. M. Rappe and J. D. Joaimopoulos, in Computer Simulation in Materials Science, edited by M. Meyer and V. Pontikis (Kluwer Academic Publishers, Dordrecht, 1991), pp. 409-422. 

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