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9

I don't think this is something that you can model accurately in an ab initio manner, as there is no good method for predicting the thermal conductivity of amorphous materials yet, let alone materials that are both amorphous and have macroscopic inhomogeneities. IMHO the way to go is to collect experimental thermal conductivity data on soil samples with ...


8

The error of a MD simulation can be roughly partitioned into four contributions: Error due to short-period statistical fluctuations; Error due to poor- or non-ergodicity (in other words, extremely long-period statistical fluctuations); Error due to numerical round-off and the use of a finite time step; Error due to the force field itself. Quantification of ...


6

Our Method We have created a machine learning model for estimating the thermal conductivity of any soil, which we have made publicly available at soilconductivity.com. Our model is significantly more accurate than any other existing method that we are aware of (MAE of around 0.08 W/mK), besides direct physical measurement of the soil, of course. (here is a ...


6

Depending on your calculation and how much time you want to invest in getting the best property you can, I suggest two different approaches to make this system stable: Fully relax the geometry of the structure. Some comments below your question suggest that you tried to fully relax your structure, but the structure is probably not fully relaxed if it is ...


5

Radiation stability In some applications or environments (e.g. fission/fusion reactors, space, sterilization of packaging), radiation effects are highly important and can cause significant damage to, or changed properties of, materials. In other cases, radiation-induced changes of properties are in fact desired. For example, polymers are often irradiated to ...


3

Some years ago I found the following steps in ResearchGate: You need: QuantumEspresso (QE) Phono3py ShengBTE & thirdorder.py First, you need to create a QE input file (pwscf), using ibrav=0, lattice vectors in bohr units, atomic coordinates in crystal units. Using the input file, run phono3py/third_order.py to create supercell within finite ...


2

Not always the research pipeline is from experimental to theory. The group of Professor Artem Oganov had very interesting results where they started predicting theoretical structures (at extreme conditions) and then synthetize them in the lab. to confirm the predictions. One of their results is about $Na_3Cl$, $Na_2Cl$, $Na_3Cl_2$, $NaCl_3$, and $NaCl_7$. ...


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