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Aperiodic materials can also be studied. The number of atoms and cell size of what you want to simulate is more the limiting requirement computationally. Aperio
by akashramdas 2mo ago
Aperiodic materials can also be studied. The number of atoms and cell size of what you want to simulate is more the limiting requirement computationally. Aperiodic materials weren't in this benchmark. Generally amorphous materials and polymers, with a few exceptions are < 2-3 W/(m K) in thermal conductivity. So we left them out of this study.
- Melatonic 2mo agoI meant computationally as in are they much harder to predict and simulate ? Was specifically thinking of quasicrystalline materials and not amorphous. I know some of them have very unconventional properties so I figured they might be useful here. I don't think any of them are considered polymers but I could be wrong. For example (no personal connection): https://arxiv.org/abs/2409.07735 https://arxiv.org/abs/2409.07735 Wouldn't they require a totally different type of algorithm given that they often contain both a large number of atoms and odd cell size ? And the more dimensionally complex maths
- advaith08 2mo agointeresting! we haven't really considered these yet. However, we may soon have to - the recurring feedback we hear from industry is that crystallinity is a pipe dream, and that most materials are going to be amorphous (or perhaps quasicrystalline). MLIPs have lowered the computation cost for a large number of atoms/odd cell size, but it may be a while before they're accurate enough to simulate these scenarios