Let's say I am seeking to find an alloy with certain properties, is there any method or process that enables one to backtrack from desired properties to actual structure and composition of a material?


In general no.

What you're describing is known as inverse design, that is, designing something with particular properties.

I agree completely with the comment above, that you can find many things from databases. But when you mix together multiple components, into new inter-metallic compounds or alloys, the results do not necessarily match the individual components.

Consider, for example, "Galinstan", the various alloys of gallium, indium, and tin. While each of these have low melting points, the eutectic point for the ternary alloy is $\:\mathrm{-19 ^{\circ} C}$.

There are many other examples, but the point remains that without careful experiments or theory for materials design, it's tricky to do inverse design.

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  • $\begingroup$ Now if you really want to do it anyways, there are multiple experimental or computational strategies to get it done. For metals or inorganic systems, so-called "alchemical DFT" methods let you optimize the atomic number of a system for a particular property. $\endgroup$ – Geoff Hutchison Aug 10 '15 at 19:21

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