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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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32 votes
1 answer
9k 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 ...
Thomas's user avatar
  • 9,132
31 votes
2 answers
773 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 ...
Seaver's user avatar
  • 411
22 votes
5 answers
2k 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 ...
Thomas's user avatar
  • 9,132
19 votes
2 answers
299 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 ...
Michael F. Herbst's user avatar
17 votes
3 answers
633 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 (...
Anyon's user avatar
  • 4,751
14 votes
1 answer
243 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 ...
Jack's user avatar
  • 15.2k
13 votes
2 answers
557 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 ...
Achintha Ihalage's user avatar
13 votes
2 answers
222 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.
Andrew Soteriou's user avatar
12 votes
2 answers
121 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 ...
Paulie Bao's user avatar
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12 votes
1 answer
243 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,...
whitegreen's user avatar
12 votes
1 answer
284 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 ...
Sufyan's user avatar
  • 693
9 votes
2 answers
1k 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. ...
JensenPang's user avatar
  • 2,883
8 votes
2 answers
772 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 ...
Jack's user avatar
  • 2,057
8 votes
1 answer
823 views

Simulated STM Image with Quantum-ESPRESSO's pp.x

Context: I am an undergraduate "self-taught" noob when it comes to QE. (I've just been using online resources and textbooks thus far.) There are no QE or DFT experts at my university (I have ...
D_C's user avatar
  • 133
8 votes
1 answer
153 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 ...
astha's user avatar
  • 1,673
8 votes
1 answer
117 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 ...
Anwar Elhadad's user avatar
8 votes
1 answer
96 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 ...
Sina M's user avatar
  • 81
7 votes
1 answer
202 views

Convergence testing in DFT calculation

I have done convergence testing for MoS2 (2x2x1) monolayer structure in the following order: ecutwfc ecutrho k_points After setting these values, I would like to include vdW correction to the system ...
Joyal sunny's user avatar
7 votes
1 answer
813 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?
Jack's user avatar
  • 2,057
7 votes
1 answer
207 views

Fcc lattice with two atom basis equivalent to tetragonal lattice?

I am trying to follow this tutorial from the FLEUR DFT code's official website. The tutorial goes over calculating the ground state energies for the ferromagnetic and antiferromagnetic configurations ...
rahman62's user avatar
  • 153
6 votes
2 answers
552 views

Files for molecules to Quantum ESPRESSO

where can I find a file for molecules e.g: H2 For solids, I am using AMCSD (American Mineralogist Crystal Structure Database), but where can I find molecule files?
Everson Gomes's user avatar
6 votes
1 answer
210 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 ...
gfdsal's user avatar
  • 373
6 votes
1 answer
72 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 ...
Carmen González's user avatar
6 votes
1 answer
632 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, ...
Jack's user avatar
  • 2,057
6 votes
1 answer
129 views

How can I build an MoS2 nanoribbon?

Are there any codes available? What is the easiest way?
Teo's user avatar
  • 139
5 votes
2 answers
91 views

Why my Relax calculation is not stopping?

I am conducting a relaxation calculation on a mono-layer of MoS2 with a 3x3x1 super-cell, where one Molybdenum (Mo) atom is substituted with a Palladium (Pd) atom defect. However, the calculation is ...
Joyal sunny's user avatar
5 votes
1 answer
83 views

How to determine energy convergence threshold and force convergence threshold in Quantum Espresso [closed]

In the computational investigation of $MoS_2$ monolayer for its catalytic activity in the hydrogen evolution reaction, how are parameters such as forc_conv_thr and <...
Joyal sunny's user avatar
5 votes
1 answer
203 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 ...
Jack's user avatar
  • 15.2k
5 votes
0 answers
33 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 ...
Yogesh Gandhi's user avatar
4 votes
1 answer
294 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 ...
Alpha_Roy's user avatar
  • 123
4 votes
1 answer
205 views

How to determine the lattice vector direction and magnitude in ASE

I am using the ASE library to compute the distance matrix with minimum image convention. In that, I have got the positions of all atoms in the cell. Now I wish to calculate the distance between each ...
Formal_this's user avatar
4 votes
0 answers
157 views

Which researchers in electrical engineering do work related to DFT?

I would like to gain knowledge about how DFT calculations can be specifically used in the subject of electrical engineering. It would really help if people in the community can direct me towards ...
epsilon02fft's user avatar
  • 1,522
4 votes
0 answers
357 views

Space group issue with XYZ, VASP formats in VESTA [closed]

I am facing an issue while converting .cif/.vesta files into .xyz and ...
user14295847's user avatar
4 votes
0 answers
70 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 ...
BND's user avatar
  • 1,341
3 votes
1 answer
43 views

Classifying a materials' type by chemical formula

I'm working on a Machine Learning project applied to the materials science field, but without having consolidated domain knowledge of the latter. What I'm trying to figure out is the following: let's ...
James Arten's user avatar
3 votes
1 answer
957 views

How to perform calc to ecutwfc and ecutrho in Quantum ESPRESSO

People I am using a script to calculate the best ecutwfc value for my system, however, what should be the value for ecutrho? My script should test different values for ecutrho too or I do not need to ...
Everson Gomes's user avatar
3 votes
1 answer
133 views

How to Model Antiferromagnetic NiO p-type semiconductor?

I'm a beginner in DFT and I want to study the properties of NiO and doped-NiO materials using Quantum ESPRESSO.I found in the internet that I should introduce the spin magnetization in the Input file (...
Camilla's user avatar
  • 2,169
3 votes
0 answers
28 views

How to model NiTe2 (011) plane using ASE

I have modeled the (011) plane of NiTe2 using ASE by cutting through bulk ,by the code given below ...
Joyal sunny's user avatar
3 votes
0 answers
28 views

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 ...
Mou Arceus Tao's user avatar
3 votes
0 answers
34 views

Making a graphene based conductive ink [closed]

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?
Akshay K's user avatar
2 votes
1 answer
43 views

vc-relax calculation on two-dimensional slab

Is performing only a relaxation calculation (calculation='relax') sufficient for geometrical optimization in conducting a density functional theory (DFT) study of ...
Joyal sunny's user avatar
2 votes
0 answers
44 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 ...
SFriendly's user avatar
  • 927
2 votes
0 answers
65 views

Query about NiO structure

I have one query about the NiO structure. As per the literature, NiO is a rocksalt type of structure ( NaCl type) and exhibits an antiferromagnetic ordering of type-II cubic (fcc). I considered the ...
Poonam Sharma's user avatar
2 votes
0 answers
121 views

Generating unit cell from an optimized molecule in Avogadro?

I am trying to generate the unit cell for a material from the optimized coordinates of a molecule. I am able to generate an orthorhombic unit cell from the coordinates using utilities in Avogadro. ...
Hemanth Haridas's user avatar
2 votes
0 answers
325 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 ...
gvd's user avatar
  • 121
1 vote
0 answers
50 views

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 ...
Jack's user avatar
  • 2,057