# Tag Info

15

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 Technology and Journal of Thermal Spray Technology, and you are wondering: "Is the low level of review questions a reflection on the quality of the journal? Am ...

10

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 law: $$\sigma = K \epsilon^{n} \tag{1}$$ Here, $n$ is known as the strain hardening coefficient or strain hardening exponent. This equation only captures the ...

10

Structural: You should investigate the stability of your structure. In detail, you should verify: Dynamical stability: phonon spectrum. Thermal stability: molecular dynamics (MD) simulations Mechanical stability: elastic constants $\Rightarrow$ Born criteria Electronic: Band structure and density of states calculations. Maybe you should compare the ...

9

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 density is raised over a critical value, a transition into a state with finite resistance occurs. This was discovered by Kamerlingh Onnes in the 1910s in mercury. ...

9

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 categorizes reactions in a way that "would be too large or complex to be simply visualized in a small number of plots." https://rxn4chemistry.github.io/...

8

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 database is designed to provide a collection of experimentally measured binding affinity data (Kd, Ki, and IC50) exclusively for the protein-ligand complexes ...

8

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 long-period statistical fluctuations); Error due to numerical round-off and the use of a finite time step; Error due to the force field itself. Quantification of ...

8

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 frequency, electric field and mixed electric-magnetic field perturbations." [1] The NWChem coupled-cluster response property capability supports ...

7

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 fullerene is known, and you can find a great variety of similar structures, from $\ce{C20}$ to $\ce{C720}$. As for your discussion of quasi-crystals, I think it's ...

7

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. The filament is constructed of a fine tungsten (likely alloy) wire, wrapped into a microscopically-tight spiral, then this wrapped again into a slightly larger ...

6

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 (2004). It concludes with: "In order to evaluate the structural stability of the fcc phase of carbon, we have calculated the total energy as a function of ...

5

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 cell volume (a.u^3 or Å^3) of each of your calculations, the second column being the corresponding total energy (Ry). Type ev.x in the terminal, which will ask ...

5

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 in the system or something like that. If heat transfer is slow in the system, "global" thermostats like Nosé-Hoover and the like will equilibrate ...

5

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 after twinning are no more occupied on account of displacement. These black atoms are displaced from their original positions on account of twinning and hence form ...

5

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 develop during the crystal growth as a special feature of the crystal morphology (contact or penetration twins). On the other hand, a single crystal undergoing a ...

5

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 mechanisms up through the length scales to aim for an understanding of plasticity that is increasingly based on physical mechanisms. The enormous range of length ...

4

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) measure it's mass in grams (3) the density in units of g/L is simply the result of the measurement in step (2) (4) divide the result in step (3) by 1000 to ...

4

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 dashboards (which allow to analyse and display the results rather than merely browsing collections of data) these are the two best examples I found: The vast ...

4

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 samples, it can also show a map of strain fields and how those fields grow fastest around the point of failure. This is especially useful for a heterogeneous sample, ...

4

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 (for example using Mohs hardness scale). The flammability of a substance may seem to be categorized rather arbitrarily, for example the HMIS (Hazardous ...

4

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 site-dependent potential. If it's uniform, it has no real effect. You can think of adding a bunch of different "shapes" to the potential to have ...

3

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 websites will recommend which journal you should submit to. Elsevier and Web of Science

3

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 conductivity is not determined by the electronic band structure alone. If you take the simple Drude model for the conductivity $$\sigma = \frac{ne^2\tau}{m^*}$$ you ...

3

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 2017 review https://www.sciencedirect.com/science/article/pii/S0079642517300968. Graphene is often highlighted as having high mechanical strength, but this ...

3

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 (pwscf), using ibrav=0, lattice vectors in bohr units, atomic coordinates in crystal units. Using the input file, run phono3py/third_order.py to create supercell within finite ...

2

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 particular mode of distortion. For example in cubic crystal which have 3 fold symmetry about body diagonal need three independent elastic parameters to define ...

2

I don't know of any discussions of the idea of replacing atoms in a covalent network with the atom one atomic higher having the effect of the random walking elections themselves filling the outer shells of the surface atoms. However, I know that the web page https://www.adadiamonds.com/knowledge-base/canary-yellow-lab-grown-diamonds talks about yellow lab ...

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