All Questions
Tagged with materials-design crystallography
6 questions
2
votes
0
answers
48
views
A problem to simulate the kinetic energy operator using some field going through a crystal
We know about a differentiation and integration operations and also other ones can be simulated by an analog way using electric circuits with operational amplifiers (here are articles of the ...
- 1,027
3
votes
0
answers
31
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How to model and compute the structure of high entropy alloys (HEAs) using SSOS methods with ATAT
I've recently been working on structural modeling of HEAs and got a little confused when I read about the SSOS approach. I would appreciate it if anyone is familiar with the SSOS method or MCSQS and ...
2
votes
0
answers
396
views
How to rotate layer of heterostructure and save it to fractional coordinate using VESTA? [closed]
I'm building multilayer structure. I build the heterostructure importing the the to phase of structure in VESTA
File -> New structure -> Phase -> Import
...
- 121
8
votes
2
answers
773
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Could we predict all possible forms of carbon Allotropes?
Suppose that I wanna make a program to predict possible forms of carbon's Allotropy.
My idea is to use a structure search program to generate a lot of structures and calculate the Gibbs free energy to ...
- 2,107
14
votes
2
answers
677
views
High throughput tool to quantify the similarity of crystal structures?
Quantifying the similarity of crystal structures is important to understand and predict the properties of less-studied crystals. For example, the inorganic crystal structure database (ICSD) contains ...
- 2,022
10
votes
2
answers
2k
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Creating a heterostructure in VESTA
I have two different crystal structure and I want to create a heterostructure but the problem is that the shape of their unit cell is different. I know how to combine them if their unit cell are same. ...
- 2,933