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Can the properties of metal alloys be predicted?


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Is it possible to predict the properties of metal alloys? I think many of the first alloys like iron and carbon equal steel were probably accidental but can we predict this now days?  

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https://www.nature.com/articles/s41467-020-20083-6

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The segregation of solute atoms at grain boundaries (GBs) can profoundly impact the structural properties of metallic alloys, and induce effects that range from strengthening to embrittlement. And, though known to be anisotropic, there is a limited understanding of the variation of solute segregation tendencies across the full, multidimensional GB space, which is critically important in polycrystals where much of that space is represented. Here we develop a machine learning framework that can accurately predict the segregation tendency—quantified by the segregation enthalpy spectrum—of solute atoms at GB sites in polycrystals, based solely on the undecorated (pre-segregation) local atomic environment of such sites. 

This article is a couple of years old, but it seems like a good place to start. Their database is here: https://zenodo.org/record/4107058#.YnK1rtrMJPY

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2 hours ago, Moontanman said:

Is it possible to predict the properties of metal alloys? I think many of the first alloys like iron and carbon equal steel were probably accidental but can we predict this now days?  

Hi Moon, I hope the recovery is going well.

I wonder if your question is a bit short and general ?

Why metal alloys ?

Do you mean all metal since a carbon -iron alloy is not?

 

Then again predict the properties is a very big ask.

All of them ?

and how accurately ?

 

The short answer is yes.

The longer answer is we can predict some of the properties some of the time and sometimes very accurately indeed.

 

For instance the alloying process to make the earliest transistors with metallic germanium literally counted atoms of alloying element to achive the desired electrical properties.
 

There are not that many possible crystal structures or arrangements and alloying means combining two elements into one structure so their respective crystal structures must be compatible, other wise a mixture is produced instead.

Physical properties such as melting point can be estimated quite well, though some systems are more complicated than others.

The Iron - Carbon system is particularly complicated by itself.
Start to add further alloying elements such as manganese, chromium, nickel, vanadium, ... and it gets real complicated.
We know from experience, rather than theory, what constituents produce desirable properties such as corrosion resistance (stainless steel).

So give us some more detail to work with please.

 

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2 hours ago, studiot said:

Hi Moon, I hope the recovery is going well.

I wonder if your question is a bit short and general ?

Why metal alloys ?

Do you mean all metal since a carbon -iron alloy is not?

 

Then again predict the properties is a very big ask.

All of them ?

and how accurately ?

 

The short answer is yes.

The longer answer is we can predict some of the properties some of the time and sometimes very accurately indeed.

 

For instance the alloying process to make the earliest transistors with metallic germanium literally counted atoms of alloying element to achive the desired electrical properties.
 

There are not that many possible crystal structures or arrangements and alloying means combining two elements into one structure so their respective crystal structures must be compatible, other wise a mixture is produced instead.

Physical properties such as melting point can be estimated quite well, though some systems are more complicated than others.

The Iron - Carbon system is particularly complicated by itself.
Start to add further alloying elements such as manganese, chromium, nickel, vanadium, ... and it gets real complicated.
We know from experience, rather than theory, what constituents produce desirable properties such as corrosion resistance (stainless steel).

So give us some more detail to work with please.

 

Just curiosity on my part about how metal alloys are made, or more accurately, why certain elements are used as alloys but not others. I know carbon isn't a metal, poor choice of words on my part really. Iron and carbon make steel, I have to assume the combination was accidental on the part of iron smiths since the very idea of an element wasn't really clear at the time. 

I am assuming that some other alloys were also accidental or maybe more accurately experiments of trying to combine properties of various elements. I wondered if it is a hit and miss process or if there is more of a science behind it and if so could the properties of such combinations be predicted. I'm not sure if we were starting from scratch if someone could have predicted iron and carbon would make a better alloy or if it would still be mostly hit and miss experiments? 

In other words do we have a reason to combine certain elements or would it be as a wild a shot in the dark as adding lead and tungsten to see what happens?  

As for recovering... I'm not sure it is possible to do anything more than deal with the profound sadness I feel. Hasn't diminished any, I am just learning to accept what I can't change. 

Oh yeah, I have been giving this alloy question some thought for a couple weeks now. I had seen a show where an alloy was being touted as unknown to modern science and it got me to thinking how such a assertion could really be made. 

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