15 votes
Accepted

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 ...
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  • 27.8k
10 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 ...
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  • 13.6k
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 ...
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  • 1,274
9 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 ...
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  • 7,744
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 ...
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  • 3,938
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 ...
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  • 6,418
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 ...
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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 ...
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  • 1,154
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 ...
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  • 3,054
7 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 ...
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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. ...
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  • 186
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 (...
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  • 3,938
5 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 ...
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5 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 ...
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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 ...
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5 votes
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Where is this extra plane coming from?

solid circles represent the positions of atoms in the twinned region; these black circles represents the only atoms that are present there, whereas dashed circles are their original positions that ...
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  • 601
5 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 ...
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  • 601
5 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 ...
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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 ...
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  • 356
4 votes

How to calculate the volumetric energy density of a molecule?

The values that you quoted for the densities in the liquid and solid phases, were most likely obtained from experiments, in the following very simple way: (1) take exactly 1 liter of the substance (2)...
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  • 27.8k
4 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 ...
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  • 1,421
4 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 ...
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  • 356
4 votes
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How can one computationally determine the flammability of a molecular system?

Unlike other properties of matter such as electrical conductivity and heat capacity, which can be defined quite precisely, flammability is more like "hardness" which is more vaguely defined (...
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4 votes
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What is the difference between elastic and mechanical properties of materials?

When we talk about mechanical properties, we generally refer to response of the material on application of external load. Apart from external load, responses can be of mixed nature, such as thermo-...
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  • 3,054
3 votes

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

I think you may be not clear on how to find a suitable journal for your paper. I suggest that you can copy the title and abstract, then paste them to the websites of Elsevier or Web of Science. These ...
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  • 1,450
3 votes

How to understand effect of increase in band gap generated away from Fermi energy on conductivity?

You are right to assume that the part of the band structure relevant for electronic conductivity is the one of electrons (and holes) with energies close to the Fermi energy. However, electronic ...
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3 votes

Has there been research on improving the strength of graphene-based materials?

There has indeed been quite a lot of research in this area, as is readily uncovered by searching for "improving the strength of graphene" in your search engine of choice; for example, this ...
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  • 3,804
3 votes

Calculating lattice thermal conductivity using Quantum ESPRESSO and phonopy

Some years ago I found the following steps in ResearchGate: You need: QuantumEspresso (QE) Phono3py ShengBTE & thirdorder.py First, you need to create a QE input file (...
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  • 18.5k
3 votes

Why VASP calculates the elastic constant for another trigonal space group?

Elastic constants can be calculated using two approach, one with Energy-strain relationship and another with stress-strain relationship. The key ingredient in above two methods is energy or stress at ...
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  • 3,054
3 votes

Cohesive energy of Cu with Quantum Espresso

1 Ry is roughly 13.6 eV, so actually you aren't that far off in that calculation. You find a difference of roughly 0.26 Ry, which multiplied by 13.6 will give you 3.54 eV. This is a pretty good ...
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