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 ...


8

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 molecular one. For the periodic system you will find the information in the Symmetry System filter under the Property Explorer. In case of the molecular system, ...


5

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 need to be computed for energy storage materials, with necessary proof on why each of such properties are significant: High capacity reversible hydrogen ...


5

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 the Fermi level, relation with how much negative/positive charge the system will accept, and at what voltage Density (in g/cm$^3$ trivially obtained from unit ...


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 ...


5

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 calculate forces, the stress isn't too much more challenging to calculate. For a uniform lattice deformation due to strain $\epsilon_{ab}$, the stress is ...


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

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 heat samples with varying compositions to determine at what temperature the austensitic transformation starts/finishes. The martensite temperatures should ...


2

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 do not guarantee that it will work on Windows. However Windows 10 actually comes with a Linux (Ubuntu) subsystem called WSL (Windows subsystem for Linux), which ...


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