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.

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6
votes
1answer
102 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
28 views

Linear combination of homogenized composite material

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
107 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
84 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 ...
4
votes
1answer
66 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
68 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
217 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
189 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
196 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
439 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
450 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 ...
16
votes
2answers
182 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 ...
27
votes
1answer
2k 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 ...
27
votes
2answers
284 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
193 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.