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.
23
questions
7
votes
1answer
149 views
How could I know the numbers of different atoms in Materials Studio?
I am building a model in the Materials Studio which includes many atoms, so I'd like to count the number of different atoms, is there any way to do that?
6
votes
1answer
50 views
Is it necessary to do self-consistent calculation after structure optimization?
When calculating the band structure of a material, I have been told that at first, I need to do structure optimization to get a stationary structure(1st step), and then keep the atoms' position fixed, ...
6
votes
1answer
65 views
6
votes
1answer
111 views
FireWorks for Workflow management or TensorFlow
In computational material science, we need workflows for optimization surrogate models which requires high computation resources. I am actually concerned with why material science community is using ...
5
votes
0answers
31 views
Linear combination of homogenized composite material [closed]
My research is on the structural optimization of fibre-reinforced composite material (transversely isotropic material). I am currently working on a homogenization method for attaining the effective ...
10
votes
2answers
117 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 ...
12
votes
2answers
88 views
What are properties of interest for energy storage materials?
In the field of simulation for energy storage materials, there is always a gap between theoretical calculations and demand for experimentalists. What could be directly calculated from ab initio ...
8
votes
1answer
130 views
How to design nanorod
I know how to create the nanowire using Materials Studio.
The difference between the nannowire and the nanorod is the aspect ratio.
But I am not sure where should I fix the width and length of the ...
4
votes
1answer
83 views
How to predict spin liquid materials with DFT?
In condensed matter physics, a quantum spin liquid is a phase of matter that can be formed by interacting quantum spins in certain magnetic materials.
The novel concept has been realized in many ...
8
votes
1answer
69 views
What are the possible applications of DIC (digital image correlation) in mechanical testing and the field of materials science?
I would like to know about possible applications of DIC in mechanical testing and the field of materials
science, when I search there is the general topics of DIC usages, but I would like to know ...
8
votes
1answer
110 views
What phosphorescence material emits light for a 1 hour period?
I am looking for a phosphorescence material that emits light (400nm - 600nm). The trick is I need the material not to heat up when absorbing or discharging the light, so basically, I hope it maintains ...
12
votes
1answer
219 views
What material will expand after being compressed?
The theory of elasticity is essential in engineering. The most basic law is that any piece becomes smaller if one compresses it. My question is:
How can a piece of material expand (some minutes, hours,...
14
votes
1answer
203 views
How to build matter modeling models with appropriate tools?
When we perform matter simulation with first-principles calculation, building a reasonable model always be the very first and important step. However, people utilize different tools to build their ...
12
votes
1answer
205 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
540 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
53 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 ...
16
votes
3answers
463 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 (...
19
votes
5answers
1k 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
66 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 ...
19
votes
2answers
239 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 ...
28
votes
1answer
3k 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 ...
30
votes
2answers
338 views
What is Materials Modeling?
I'm a noob with zero knowledge of the subject. Materials Modeling is so specialized that it's not even on Wikipedia yet. Help orient a newcomer. What do you use it for? Can you use it to model ...
13
votes
2answers
196 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.
