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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Making a graphene based conductive ink

I want to make a graphene-based conductive ink with cyclohexanone pr terpinol as the solvent and ethyl cellulose as the binder. How can I do that?
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4 votes
1 answer
69 views

How to map high symmetry points from primitive cell to conventional cell?

We usually plot electronic bands with the help of high symmetry points of the irreducible zone of primitive cell of particular material. But if we want to plot bands with conventional cell, we have to ...
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How to rotate layer of heterostructure and save it to fractional coordinate using VESTA?

I'm building multilayer structure. I build the heterostructure importing the the to phase of structure in VESTA File -> New structure -> Phase -> Import ...
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Space group issue with XYZ, VASP formats in VESTA

I am facing an issue while converting .cif/.vesta files into .xyz and ...
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8 votes
2 answers
749 views

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 ...
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What prevents us from designing material or catalysts to meet the custom requirements? [closed]

From the perspective of physics, everything is made of atoms, ions, electrons, etc. Since we know the basic interaction between elementary particles, it might be possible to design customized ...
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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?
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6 votes
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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, ...
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How can I build an MoS2 nanoribbon?

Are there any codes available? What is the easiest way?
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1 answer
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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 ...
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5 votes
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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 ...
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12 votes
2 answers
164 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 ...
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12 votes
2 answers
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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 ...
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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 ...
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4 votes
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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 ...
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8 votes
1 answer
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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 ...
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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 ...
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12 votes
1 answer
225 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,...
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1 answer
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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 ...
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12 votes
1 answer
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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 ...
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9 votes
2 answers
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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. ...
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6 votes
1 answer
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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 ...
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16 votes
3 answers
487 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 (...
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21 votes
5 answers
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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 ...
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4 votes
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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 ...
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19 votes
2 answers
248 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 ...
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30 votes
1 answer
4k 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 ...
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30 votes
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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 ...
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13 votes
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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.
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