An Alloy Question: Is there a metallurgist in the house?

Is there such a thing as “alloy modelling” theory or software?

Given the vast number of combinations of elements possible to alloy together, it struck me that since my time at university (early 90’s) that there might be more sophisticated techniques available to investigate the properties of, for example, a 60% Cu / 38% Ag / 2% Li alloy (to pluck one example out of billions).

If such models are available, then what can they predict? Melting point? Conductivity? Tensile strength? Could they predict a phase diagram? And how accurate are they?

If the short answer to the original question is “No”, then is this because of:-

a) It’s been tried before and the results weren’t impressive.
b) It’s been put in the ‘too hard basket’, as it’s a complex problem.
c) No-one’s thought to try.
d) It’s economically more productive to continue practical experimentation.

And what might be the predictive capabilities be if such models were to be developed? Would they be capable of predicting properties of alloys with a greater number of components – say, 4? 5? 10?

(A GQ search on ‘alloy’ came up with only two threads which touched upon what I’m asking):

Phase diagrams


Thanks in advance for any information or pointers.

Physical and mechanical properties of a pure metal alloy are dependent on not only chemical composition, but forming and cooling rates, heat treatment, hot/cold work, etc. Batch testing of materials is more likely to accurately predict these properties than attempting to derive an algorithm to do so, since whatever variables used in the prediction would have to be matched in production.

Also, I don’t imagine that there are many practical use materials that are pure metal alloys which have not been extensively explored - even without specific results for a proposed alloy, many properties can be estimated by interpolation - look at the tables in a book like the Machinery’s Handbook - it covers a lot of ground. I suspect that any major advancements to come in the field of engineering materials are going to be composites and polymers.

The short answer is “I don’t know if it can be done”, but I have to wonder if it would be worth it?