The challenge with modelling HEAs is that they have very complex electronic structures, its very tempting for a newbie to throw an MLIP at the problem but in reality you have many complicated bonding arrangements that are not captured by these models, this is also compounded by the fact that you dont just have a slab with a bunch of itinerant electrons but you end up with covalent and even ionic-like bondings forming in the SRO substructures. Then theres spin treatment (which matters a lot), and also because the configuration space is combitatorially large you also have to do some high throughout studies with statistical interpretation since by definition theres no such thing as a representative unit cell in an HEA
How do I know? We have invented multiple via simulation and have them in the lab for synthesis now!
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teravor
has anyone ever attempted to create a machine that would trial semi-random material compositions with minimal human involvement?
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thatxliner
Because with so many metals in high entropy alloys, you can tune it to whatever, and that's why it's currently being investigated for potential room temperature superconductors.
anonym00se1
I did some work with HEAs, specifically Paliney-6 and Paliney-7, and was pretty blown away by two things:
1. Material properties
2. Cost.
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skybrian
Have any commercially interesting alloys been found? This article seems to be all about research.
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tornikeo
I wonder if the Xenonite is a high-entropy alloy :-)
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foven
These things are interesting but for the most part quite dull and very industry-facing. Just mash together a bunch of random elements and see if it improves the thing you want to optimize.
The challenge with modelling HEAs is that they have very complex electronic structures, its very tempting for a newbie to throw an MLIP at the problem but in reality you have many complicated bonding arrangements that are not captured by these models, this is also compounded by the fact that you dont just have a slab with a bunch of itinerant electrons but you end up with covalent and even ionic-like bondings forming in the SRO substructures. Then theres spin treatment (which matters a lot), and also because the configuration space is combitatorially large you also have to do some high throughout studies with statistical interpretation since by definition theres no such thing as a representative unit cell in an HEA
How do I know? We have invented multiple via simulation and have them in the lab for synthesis now!
has anyone ever attempted to create a machine that would trial semi-random material compositions with minimal human involvement?
Because with so many metals in high entropy alloys, you can tune it to whatever, and that's why it's currently being investigated for potential room temperature superconductors.
I did some work with HEAs, specifically Paliney-6 and Paliney-7, and was pretty blown away by two things:
1. Material properties
2. Cost.
Have any commercially interesting alloys been found? This article seems to be all about research.
I wonder if the Xenonite is a high-entropy alloy :-)
These things are interesting but for the most part quite dull and very industry-facing. Just mash together a bunch of random elements and see if it improves the thing you want to optimize.