Questions tagged [materials-engineering]

Questions related to the design of materials (cost-effectiveness, functionality, fabrication procedures, etc.)

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Phase diagrams for stainless steels

A stainless steel is a ferritic alloy, in general, with a low carbon content and a Cr content equal to or greater than 10.5%. To study the phase transformations and heat treatments undergone by these ...
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9 votes
1 answer
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How to find the Cauchy stress tensor in solids using ab-initio methods?

I want to find the Cauchy stress tensor in certain materials with ab initio methods. I already have the analytical form of my own definition of "energy" and "forces" (not from DFT),...
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1 answer
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How could I know the numbers of different atoms in Materials Studio?

I am building a model in the Materials Studio which includes many atoms, so I'd like to count the number of different atoms, is there any way to do that?
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5 votes
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Why calculation of coordination numbers from Element-specific RDFs (ASE) doesn't make sense? [closed]

The link to the trajectory is here.I am using the module and similar code of the ASAP calculator from ASE. The problem is as follows, the running Coordination Number doesn't match the number of atoms ...
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4 votes
1 answer
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Martensitic transformation, start and finish temperatures

Searching about the microstructure of Cu-Ni-Zn alloys I came across this article (published 2017) which in its conclusion section says: "It was observed that the starting and finishing ...
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  • 155
5 votes
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Linear combination of homogenized composite material [closed]

My research is on the structural optimization of fibre-reinforced composite material (transversely isotropic material). I am currently working on a homogenization method for attaining the effective ...
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12 votes
2 answers
88 views

What are properties of interest for energy storage materials?

In the field of simulation for energy storage materials, there is always a gap between theoretical calculations and demand for experimentalists. What could be directly calculated from ab initio ...
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9 votes
2 answers
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Mathematical models for the plastic region in the tensile test

The tensile test of a material consists of subjecting a standardized specimen to an increasing axial tensile stress until it breaks. During its performance in the laboratory, we can plot a stress-...
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7 votes
1 answer
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Is it possible to install thermo_pw on windows 10?

For research purpose, my team needs to use thermo_pw package for ab-initio simulations. But the issue we are running into is that we cannot find a way to install it on our computer. We are using ...
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-4 votes
1 answer
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Has there been research on improving the strength of graphene-based materials?

I read that brittle materials tend to have an observed strength much less than its theoretical strength because they tend to have surface cracks and whatever tension is applied gets greatly magnified ...
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  • 469
5 votes
0 answers
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A doubt about extended dislocation [closed]

I wonder why this phenomenon occurs: "Unlike unextended screw dislocations, the extended screw dislocations define a specific slip plane, the {111} plane of the fault and it will be constrained ...
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3 votes
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Doubt in Raoultian and Henrian Standard State [closed]

$Si(liq)=Si_\text{(1 wt% Fe)}$ Can you describe what is going on here?All that they ask for is change in Gibbs free energy for the process.I am completely unable to figure why this particular model is ...
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6 votes
1 answer
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Where is this extra plane coming from?

Why are there solid lines drawn connecting the solid circles after twinning has taken place? Ideally, that explains a real plane, isn't it? But why are we going to get a plane out of nothing if we ...
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8 votes
1 answer
72 views

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

I would like to know about possible applications of DIC in mechanical testing and the field of materials science, when I search there is the general topics of DIC usages, but I would like to know ...
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2 votes
1 answer
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Would the increase in cost, of a double-sided whiteboard, make it worth it to engineer such a device?

I wonder whether or not it would be useful to design and construct a double-sided Whiteboard (i.e. the front and back sides can both be used)? The cost of the Whiteboard product would increase, but ...
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12 votes
1 answer
210 views

How to explain Density Functional Theory results to an experimentalist?

When we present our Density Functional Theory simulation results e.g. lattice parameters, stacking fault energies, band gaps, etc. to people who are experimentalists then the very first question ...
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19 votes
5 answers
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Artificial muscles and their efficiency

Most of the artificial muscles are based on either pneumatic power or nylon fibers being heated so they contract. These methods consume more energy than what can be utilized. Likewise, in early days ...
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10 votes
0 answers
112 views

How can I draw the energy bands for the first and second zones of Brillouin? Is it conductor or insulator? [closed]

I want to draw the energy ($E$) diagrams for a simple cubic cell of parameter $a$, where each atom provides two electrons for the almost free electron levels for planes [100], [110] and [111]. I ...
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11 votes
2 answers
189 views

Separation of valence bands in transition metal dichalcogenides (TMDs)

The image below refers to a phenomenon that occurs in TMDCs (transition metal dichalcogenides) monolayers that allowed the development of valleytronics. Why are there separate bands of different ...
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5 votes
1 answer
95 views

Has DFT helped in development of better solar materials?

I would like to pursue a Masters degree in Materials Science and more focused towards solar materials to make it more efficient and reducing the energy payback time. I had taken this course and was ...
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8 votes
0 answers
78 views

How is the phase degradation of concrete modeled? [closed]

Acid attack in concrete is a problem in sewage structures. The phases degrade with the pH change at different pH values. The conditions in sewers is complex: The presence of a combination of acids, ...
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