For a high entropy alloy (HEA) VNbTaTiZr what should be my lattice structure (e.g, FCC, BCC,HCP) and what will be my unit cell size. From where can i know this.
The best way to learn for how to do a specific research task is to search the published literature for publications on the same or something similar and try to follow what was done there. There are likely variants depending on what tools people are familiar with and what level of experience and expertise they have.
This probably also means looking for suitable experimental data for your compound or something rather similar and then setting the system up for your specific alloy and equilibrate and relax it for the model and potential parameters you choose. Since there is not a unique single crystal geometry, you will likely need to produce a collection of such geometries using different random seeds so that you have a meaningful sample to average over.
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Hi, I use set type to randomly change part of the atoms into a new type. In this way you can create any alloy with any stoichiometry, provided a lattice.
What if I want to create this initial structure with Atomsk only.
Nobody is stopping you. If done correctly, both approaches should result in the same geometry.
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