Simulations Based on Chemical Thermodynamics

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. 

At the time Meijering published his research, Larry Kaufman was working for his doctorate at MIT with a charismatic steel metallurgist. Professor Morris Cohen, and they undertook some simple equilibrium calculations directed at practical problems of the steel industry. From the end of the 1950s, Kaufman directed his 

Kaufman and Bernstein (1970) brought out the first book on phase diagram calculations there was not another comprehensive treatment till Saunders and Miodownik s book came out in 1998. This last covers the ways of obtaining the thermodynamic input data, ways of dealing with complications such as atomic 

Baskes, M.l. (1999) Current Opinion in Solid State and Mater Sci. 4 273. 

Beeler, Jr.. J.R. (1970) The role of computer experiments in materials research, in Advances in Materials Research, Vol. 4, ed. Herman, H. (Inlerscience, New York) p. 295. 

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