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.
46 questions
2
votes
0
answers
48
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 ...
- 1,027
3
votes
0
answers
31
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
...
- 794
5
votes
2
answers
175
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 ...
- 794
2
votes
1
answer
97
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 ...
- 794
5
votes
1
answer
261
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 <...
- 794
7
votes
1
answer
297
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 ...
- 794
3
votes
0
answers
31
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 ...
7
votes
1
answer
247
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 ...
- 153
2
votes
0
answers
68
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 ...
- 415
9
votes
1
answer
1k
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 ...
- 143
4
votes
0
answers
162
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 ...
- 1,542
3
votes
1
answer
184
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 (...
- 2,209
4
votes
1
answer
245
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 ...
- 339
2
votes
0
answers
144
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. ...
- 4,066
3
votes
1
answer
1k
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 ...
- 595
6
votes
2
answers
610
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?
- 595
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 ...
- 445
3
votes
0
answers
35
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?
- 31
4
votes
1
answer
381
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 ...
- 123
2
votes
0
answers
395
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
...
- 121
4
votes
0
answers
439
views
Space group issue with XYZ, VASP formats in VESTA [closed]
I am facing an issue while converting .cif/.vesta files into .xyz and ...
- 41
8
votes
2
answers
773
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 ...
- 2,107
1
vote
0
answers
51
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 ...
- 2,107
7
votes
1
answer
976
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?
- 2,107
6
votes
1
answer
732
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, ...
- 2,107
6
votes
1
answer
138
views
6
votes
1
answer
216
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 ...
- 373
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 ...
14
votes
2
answers
677
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 ...
- 2,022
12
votes
2
answers
127
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 ...
- 3,983
8
votes
1
answer
163
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 ...
- 1,683
5
votes
1
answer
230
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 ...
- 15.4k
8
votes
1
answer
106
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 ...
- 81
8
votes
1
answer
122
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
1
answer
266
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,...
- 221
14
votes
1
answer
255
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 ...
- 15.4k
12
votes
1
answer
299
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 ...
- 703
10
votes
2
answers
2k
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. ...
- 2,933
6
votes
1
answer
73
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 ...
- 1,783
17
votes
3
answers
662
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 (...
- 4,881
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 ...
- 9,237
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 ...
- 1,341
19
votes
2
answers
311
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 ...
- 2,414
33
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 ...
- 9,237
31
votes
2
answers
968
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 ...
- 411
13
votes
2
answers
232
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.
- 425