Questions tagged [materials-design]
For questions related to the use of modelling in materials design. Examples include high-throughput calculations to scan for candidates improving macroscopic properties over reference materials.
9
questions
12
votes
1answer
162 views
How to explain Density Functional Theory results to an experimentalist?
When we present our Density Functional Theory simulation results e.g. lattice parameters, stacking fault energies, band gaps, etc. to people who are experimentalists then the very first question ...
9
votes
2answers
134 views
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. ...
6
votes
1answer
35 views
Create an image from scratch with the vectors that represent the Berry phase for parallel transport (classic system)
I want to represent parallel transport as in the following figure, but next to this figure I would like to place a diagram with the two arrows (of the initial state and of the final state that are ...
14
votes
3answers
414 views
How well can we model chemical synthesis?
The Materials Genome Initiative held a 2017 workshop, that led to this published report: de Pablo et al., "New frontiers for the materials initiative," npj Computational Materials 5, 41 (...
17
votes
5answers
841 views
Tools for high-throughput DFT studies?
High-throughput density functional theory (DFT) calculations are used to screen for new materials and conduct fundamental research in materials science and materials innovation. It involves ...
4
votes
0answers
56 views
How to properly design a modeling experiment? [closed]
How can someone properly decide on an appropriate level of theory MM, QM...
What are the checklists throughout the experiment (in-silico)?
How to decide a proper control case/group?
For example from ...
16
votes
2answers
151 views
State of the art in computational materials design
With the advent of more computational power than ever in the recent years, interest in in silico design of interesting compounds has grown as well. I am wondering about the state of the art for the ...
22
votes
1answer
335 views
What is band inversion and how to recognize it in band structure?
Band inversion is a key ingredient of a topologically nontrivial material$^1$. What is band inversion? How to recognize it in a band structure? What conclusions can I infer if I observe band inversion ...
13
votes
2answers
177 views
Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?
I was wondering if all the recent success of perovskite solar cells was accomplished purely experimentally or if there was some materials modeling aspect in it.
