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16 votes
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Why are my publications getting accepted without much review from some journals, but getting rejected by the journal Computational Materials Science?

In summary, your papers on the numerical simulations of shot peening processes were rejected by Computational Materials Science but easily got through the review process at Surface and Coatings ...
Nike Dattani - No Free Time's user avatar
11 votes
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How to study a new material without any experimental data about it?

Structural: You should investigate the stability of your structure. In detail, you should verify: Dynamical stability: phonon spectrum. Thermal stability: molecular dynamics (MD) simulations ...
Jack's user avatar
  • 15.2k
11 votes

Are there dashboards displaying experimental properties of molecular materials?

I'm not sure if this will exactly answer your question because dashboard is loosely defined, but I find "networks" to be a great way to represent reaction data. For example, Rxn4Chemistry ...
Cody Aldaz's user avatar
  • 8,017
10 votes
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Mathematical models for the plastic region in the tensile test

Plasticity is still an actively researched area. The Ludwik-Hollomon equation is one model that is used for the strain-hardening region since it captures the convex shape of the curve using a power ...
Mythreyi's user avatar
  • 1,359
9 votes

Is there a material where the conductivity drops when the current increases?

This occurs in superconductors. In the simplest version (called type-I BCS superconductors) there is a resistanceless state at low temperature, magnetic field, and current density. When the current ...
Anyon's user avatar
  • 4,741
9 votes

Difference between "electrical" and "electronic"?

Electric conductivity can be created by particles other than electrons (like ions in solution), or by electrons moving in some more sophisticated way than straightforward (hole conductivity in ...
Audrius Meškauskas's user avatar
9 votes

Software for Molecular Dynamics in Material Science

Looking at atomistic.software and filtering engines that provide force fields, the top-cited packages missing from your list are: LAMMPS Discovery Studio MOE CHARMM MOPAC CP2K LAMMPS is the most ...
leopold.talirz's user avatar
9 votes
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Software recommendations to construct band structures using tight binding

The sisl package can do exactly what you need. It should be easily extendible if you need some routines not implemented. There is also some tutorials, which has a focus on transport using the NEGF ...
nickpapior's user avatar
  • 3,494
8 votes

Selection of appropriate Langevin damping parameter for MD of solid metal

I know it's a boring thing to say, but: It depends on what you want to do. The way I use Langevin thermostats, is to ensure good equipartitioning in my setup, so that I don't have any local hotspots ...
Kristof Bal's user avatar
  • 1,371
8 votes
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Calculating hyperpolarizability in NWChem

Major Issue The major issue here is that NWChem doesn't support second-order response in the DFT code: "Response calculations are currently supported only for order 1 (linear response), single ...
Jeff Hammond's user avatar
8 votes

Has a form of diamond with certain properties ever been theorized?

There are two related structures. Dodecahedrane is known - $\ce{C20H20}$ in which the carbon atoms form the lattice you described, with hydrogen atoms on the outside. Beyond that, $\ce{C20}$, a ...
Geoff Hutchison's user avatar
8 votes
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How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?

The error of a MD simulation can be roughly partitioned into four contributions: Error due to short-period statistical fluctuations; Error due to poor- or non-ergodicity (in other words, extremely ...
wzkchem5's user avatar
  • 9,660
8 votes

Are there dashboards displaying experimental properties of molecular materials?

You can find a list of what you are looking for, in this link attached. Most of them have experimental properties of molecular materials. I have shared a few examples below: Edited: The PDBbind ...
Pranoy Ray's user avatar
  • 1,635
8 votes
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Comparing results of various DFT calculations in Quantum ESPRESSO

There are two ways to approach this problem. You can either perform a vc-relax calculation which will optimize/relax the atomic positions as well as the cell ...
Abdul Muhaymin -Free Palestine's user avatar
7 votes

About LaCrO3 space group stability

First of all make sure both phases are stable or not, to check stability of any phase, find mechanical stability and dynamical stability. From mechanical stability, I am referring to stiffness matrix ...
Pranav kumar's user avatar
  • 4,243
7 votes

How to use the ev.x tool in Quantum ESPRESSO?

This answer is partly based on the Computational Materials Physics Course by Stefaan Cottenier. Follow the steps provided below: Prepare a text file with two columns, the first column being the unit ...
Mohamed's user avatar
  • 695
7 votes
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Is there a material where the conductivity drops when the current increases?

This also occurs in traditional (filament) light bulbs. The filament resides in an evacuated glass envelope, backfilled with a percentage of inert gas, to prevent oxidization and immediate failure. ...
rdtsc's user avatar
  • 186
7 votes
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Which properties can be directly obtained from Electron Charge Density (obtained from CHGCAR in VASP, etc.) and no other info?

I've never used VASP, but I'll answer this as best I can. There are essentially two parts to this: What properties are computable from the charge density in principle What properties are computable ...
Phil Hasnip's user avatar
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6 votes
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Why does twinning take place in high rate of shock loading and low temperature?

It is important to distinguish the origin of twinning, because it produces different features (and different kinds of what is commonly referred to as "twinning"). For example twinning can ...
gryphys's user avatar
  • 661
6 votes
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Has it been researched whether face centered cubic carbon is stable?

One of the papers citing the paper you linked is this paper : G. Murrieta, A. Tapia, and R. de Coss, Structural stability of carbon in the face-centered-cubic (Fm$\bar{3}$m) phase, Carbon 4, 771-774 (...
Anyon's user avatar
  • 4,741
6 votes
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How to find the Cauchy stress tensor in solids using ab-initio methods?

A useful reference for this is [1], which describes how to compute the energy, forces, and stress tensor efficiently when performing PBC calculations using Gaussian atomic orbitals. Assuming you can ...
Tyberius's user avatar
  • 15.5k
6 votes

Difference between "electrical" and "electronic"?

The adjective electric refers to the current (a technical quantity), while electronic, especially if used in contrast, refers to the fermionic particle.
Severus Snape's user avatar
6 votes
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How to calculate lattice parameter?

In your output file, there should be a line at the beginning saying "crystal axes: cart. coord. in units of alat)" like the following: ...
Abdul Muhaymin -Free Palestine's user avatar
6 votes

Noob Question: How can I write bulk, monolayer and bilayer structure in input file for visualizing it

Indeed, this input represents a bulk structure The trick here is that the input is using fractional coordinates: ...
Camps's user avatar
  • 23.4k
6 votes
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Dielectric tensor εij (total)

The dielectric tensor can be split in the ionic $(ϵ_{ij}^{0})$ and electronic $(ϵ_{ij}^{∞})$ contributions:$$ϵ_{ij}=ϵ_{ij}^{0}+ϵ_{ij}^{∞}$$ According to VASP documentation. To obtain the ionic ...
Jaafar Mehrez's user avatar
6 votes
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Elastic property in Voigt, Reuss and Hill approximations

Voigt and Reuss bounds are considered as limits within which the polycrystalline elastic modulus can exist. Many other bounds have been proposed subsequently to bridge the gap between theoretical ...
Pranav kumar's user avatar
  • 4,243
5 votes

Mathematical models for the plastic region in the tensile test

The other answer is great and comes from a viewpoint of macroscopic plasticity. I'd just like to note that another perspective on plasticity exists, a multiscale view based on following atomistic ...
s47's user avatar
  • 376
5 votes

Are there dashboards displaying experimental properties of molecular materials?

I gave it another try myself. In terms of databases/datasets, the best resource I found was the List of chemical databases in Wikipedia. Within that rather extensive list list, in terms of actual ...
agaitaarino's user avatar
  • 1,501
5 votes

What are the possible applications of DIC (digital image correlation) in mechanical testing and the field of materials science?

Digital Image Correlation is used a few different ways in mechanical testing. On larger samples, it can be used as a digital extensometer to measure the overall strain in the sample. For ductile ...
s47's user avatar
  • 376
5 votes
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What are the physical consequences of adding a constant to the diagonal of the effective Hamiltonian of monolayer materials?

I will assume that we are working with a Hamiltonian in some tight-binding-like position basis (where each row/column in $H$ is a localized orbital). Essentially the constant you are adding acts as a ...
taciteloquence's user avatar

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