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15 votes

Artificial muscles and their efficiency

This question is more about engineering than materials modeling, but I will try to supply a partial answer and let others decide if it isn't. You may get a better answer at Physics.SE. My first ...
Tristan Maxson's user avatar
10 votes
Accepted

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
10 votes

Artificial muscles and their efficiency

Photochemical "Muscles" All motors require energy, and you mentioned that heat maybe problematic because of heat loss. So you might be interested in photochemistry. These reactions can be ...
Cody Aldaz's user avatar
  • 8,017
9 votes

Artificial muscles and their efficiency

A research group lead by Prof. Ray Baughman, from the University of Texas at Dallas, uses a yarn of carbon nanotubes. From the abstract of one of its works1: We show that an electrolyte-filled twist-...
Camps's user avatar
  • 23.6k
8 votes
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How could I know the numbers of different atoms in Materials Studio?

You have to set your interface to show the Properties Explorer, then select all the atoms of your system and look at the Properties Explorer. In the examples below, there are a periodic system and a ...
Camps's user avatar
  • 23.6k
7 votes
Accepted

Separation of valence bands in transition metal dichalcogenides (TMDs)

I should start by saying that I am no expert in MoS$_2$, so this answer is my guess from looking at the reference you provide, and would be happy if someone corrects me. The general things to keep in ...
ProfM's user avatar
  • 11.1k
7 votes

At a particular K-point (Monkhorst Pack) grid, SCF calculation is not converging

Yes, if you have fewer k points, there is less to calculate, so one iteration will be faster. However, there is also another effect: if your discretization is poor, the minimization of the energy ...
Susi Lehtola's user avatar
  • 19.7k
6 votes
Accepted

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
  • 15.6k
6 votes
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Given cell edge lengths and dihedral angles, calculate lattice vectors?

The data you presented ARE the cell parameters: a, b, c and $\alpha$, $\beta$ and $\gamma$ . They are not called "edge lengths" neither "dihedral angles". Also, you don't need to ...
Camps's user avatar
  • 23.6k
6 votes
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Artificial muscles and their efficiency

Hasel actuators can contact and expand fast and use veggtable oil and plastic. Here is a video on how the work https://youtu.be/Yi8tUJowAuo
Matt's user avatar
  • 76
6 votes

Artificial muscles and their efficiency

Pneumatic "muscles" Basically, these involve an inflatable tube (essentially a long balloon) surrounded by a tube of fiber mesh that is anchored to the surfaces that force will be exerted ...
nick012000's user avatar
6 votes

Has DFT helped in development of better solar materials?

To make a start in answering this question, here is a review on "Computational predictions of energy materials using DFT" by Jain et al. (2016). The bar for inclusion was: examples where ...
leopold.talirz's user avatar
5 votes
Accepted

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 ...
gryphys's user avatar
  • 661
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

What are properties of interest for energy storage materials?

I have personally worked on many of these projects, and I consider the following paper as the most simplistic benchmark (as well as the Holy Grail) to better understand the properties of interest that ...
Pranoy Ray's user avatar
  • 1,637
5 votes

What are properties of interest for energy storage materials?

Properties that seem experimentally relevant and computationally accessible would include, naïvely: Density of States at the Fermi level, relation with conductivity Density of States above and below ...
agaitaarino's user avatar
  • 1,501
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
Accepted

Non-monotonic behaviour in calculation time with changing 'degauss' value of 'cold' smearing

I summarized our comments above into an answer that you should accept if it answers your question! :) The difference in simulation times is due to more or fewer SCF steps depending on ...
Tyler Sterling's user avatar
5 votes

Classifying a materials' type by chemical formula

No, there is no way to do this, at least not in the way you have in mind. As a simple example, consider the unary system of elemental carbon: If the carbon is in the diamond structure, you will get a ...
Phil Hasnip's user avatar
  • 8,052
4 votes
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How to map high symmetry points from primitive cell to conventional cell?

Note. This answer is adapted from an answer to a related question: Translating fractional coordinates resulting from conventional cell and primitive cell Let $(\mathbf{a}_{p_1},\mathbf{a}_{p_2},\...
ProfM's user avatar
  • 11.1k
4 votes
Accepted

Question on CPU timings and/or ratio resp. DLPNO-CCSD(T) and wB97X-2-D for protein of ca. 1M Da

While I cannot give you any hard estimates, there are a number of points that can be addressed in your question. First, this is going to be a huge calculation, no matter what, even a single point with ...
TiborGY's user avatar
  • 395
3 votes
Accepted

vc-relax calculation on two-dimensional slab

Ideally, you would want the x and y cell parameters to change (assuming the 2d material is in the XY plane), whilst the z cell parameter is kept fixed to prevent interaction between the slabs. This ...
Atom's user avatar
  • 1,005
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 ...
Phil Hasnip's user avatar
  • 8,052
3 votes
Accepted

Martensitic transformation, start and finish temperatures

This seems to be a typo in the paper. As they mention in the introduction, austenite is the "hot" phase of this compound, so it should form on heating martensite. In their experiments, they ...
Tyberius's user avatar
  • 15.6k
2 votes

Why is strain rate used instead of absolute strain for modelling stress relaxation of a viscoelastic material using the Maxwell model?

If we integrate both sides of: $$\frac{d\epsilon}{dt} = \frac{d\sigma}{dt} \cdot \frac{1}{E} + \frac{\sigma}{\eta} \tag{1}$$ with respect to time, we get: $$\int_0^t \frac{d\epsilon}{dt^\prime} dt^\...
Nike Dattani - No Free Time's user avatar
2 votes

Is it possible to install thermo_pw on windows 10?

This part of your question body: "Thermo_pw website says that it is made for linux operating systems but it may work on other OS as well." indicates to me that the authors of the software ...
Nike Dattani - No Free Time's user avatar
2 votes

Would the increase in cost, of a double-sided whiteboard, make it worth it to engineer such a device?

The product/material that you are considering to engineer, has already been engineered and been successful in the market. Three such examples are these ones which I found in a Google Images search, ...
Nike Dattani - No Free Time's user avatar
2 votes

How to explain Density Functional Theory results to an experimentalist?

I had the same doubt regarding the validity of my calculations. In some cases, it was astonishing how certain well-known quantities like the bandgap of Silicon could be easily underestimated by DFT. ...
Anoop A Nair's user avatar
  • 4,506
2 votes

Separation of valence bands in transition metal dichalcogenides (TMDs)

ProfM's argument is absolutely right. Here I support a more detailed explanation based on first-principles calculations. The spin-resolved band structure of monolayer MoS$_2$ with the consideration of ...
Jack's user avatar
  • 15.2k

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