Questions tagged [physical-properties-of-materials]

Questions about modeling or theoretical/computational values for physical properties of materials such as ductility, Young's modulus, malleability, conductivity, specific heat capacity, density, etc.

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15
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2answers
165 views
+100

Are there dashboards displaying experimental properties of molecular materials?

A dataset is generally a collection of data. A dashboard is a graphical user interface that is employed to make sense of a dataset that is too large or complex to be simply visualized in a small ...
9
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1answer
71 views

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

Please, help me to understand the problem. I calculated the elastic constants for the beta PHB (Space group P3221 (154)), it has to show the reduced elastic constant matrix (six), however, ...
7
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1answer
45 views

How to calculate the volumetric energy density of a molecule?

I am trying to store hydrogen in a hydrocarbon. The example can be taken as cyclohexane ($\ce{C6H12}$) which is in a hydrogen-rich state. Its hydrogen-lean state is Benzene. I want to calculate the ...
6
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2answers
78 views

Books and online resources to get me started in the finite element method (FEM)

In a course on the mechanical properties of materials, I have been asked to do a paper on the "Finite Element Method" to improve my current grade. However, most of the resources I find on ...
2
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1answer
132 views

Has it been researched whether face centered cubic carbon is stable?

According to this paper, carbon has a face centered cubic phase which is a metallic form. My question is: Has it been researched whether face centered cubic carbon is stable? Reasons why I'm ...
-4
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1answer
105 views

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 ...
7
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1answer
113 views

How to study a new material without any experimental data about it?

My question is a little bit general. I want to study a 2D monolayer material which hasn't any experimental data available, just some first principles DFT works using PBE, LDA and HSE06 (for band ...
11
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1answer
84 views

Selection of appropriate Langevin damping parameter for MD of solid metal

I am performing an MD simulation involving solid metal. The system is in the NVT ensemble, and I am using the Langevin thermostat (fix Langevin in LAMMPS) to enforce this. I have previously used the ...
5
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0answers
17 views

Is it possible to calculate the variation of magnetization M(T) for a diluted magnetic semiconductor?

Please if you can help me with some resources and tutorials. Is there any simulation program (for example a DFT package) to determine the variation of magnetization M(T) for diluted magnetic ...
4
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0answers
20 views

Doubt in how dynamic strain aging and static strain aging are different from each other in its effect and phenomenon

I do understand how static strain aging occurs and why the yield point comes back if ample time is allotted after a loading and unloading cycles primarily due to diffusion of substitutional and ...
5
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0answers
39 views

A doubt about extended dislocation

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 ...
11
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1answer
94 views

What are the physical consequences of adding a constant to the diagonal of the effective Hamiltonian of monolayer materials?

Effective Hamiltonians modeling many-layered materials are often tuned using some sort of bias voltage. For instance, in a $4\times 4$ Hamiltonian matrix to describe biased bilayer graphene using some ...
6
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1answer
65 views

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 ...
5
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1answer
103 views

Why does twinning take place in high rate of shock loading and low temperature?

To quote from a good textbook, which I don't remember: "Twins which are produced by mechanical deformation are called mechanical twins. Mechanical twins are produced in bcc or hcp metals under ...
5
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1answer
46 views

elastic constants transformation/basis change P21/a -> P21/n

I just calculated the stiffness tensor for a given material (a monoclinic molecular crystal) using molecular simulation. When trying to compare my results to published experimental results I found ...
6
votes
1answer
150 views

Can replacing some of the atoms in a covalent network with that of the element one atomic number higher make it nonstick? [closed]

I originally made the title the question I had that is a more suitable question but then it ended up too long. I had the idea that if you replace some of the atoms in a covalent network with the atom ...
8
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1answer
61 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 ...
12
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1answer
146 views

Has a form of diamond with certain properties ever been theorized?

The following is what a Penrose tiling looks like: I know the verticies of a dodecahedron can be grouped into 5 groups each of which are the verticies of a tetrahedron. So I thought of the idea that ...
9
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2answers
229 views

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

My field of research is computational materials science/mechanics. My work is on the "numerical modeling of shot peening process". This is a typical publication in my field. My work is not ...
11
votes
1answer
91 views

Calculating hyperpolarizability in NWChem

I'm trying to make a pipeline geometry optimization -> calculation of polarizability/hyperpolarizability. And NWChem seems pretty good for it, the only thing I can't understand its how to calculate ...
8
votes
1answer
113 views

Are there other kinds of stability of materials? How to demonstrate that with computation approaches?

I have known some kinds of stability of materials, such as: Mechanical stability; Dynamical stability; Thermal stability In particular, they can be studied with first-principles computational ...
9
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0answers
87 views

How can we make a mechanically unstable cubic system, stable

I have to calculate the elastic constants of a Cubic system using a Density functional theory-based software. A cubic system will be mechanically stable if it satisfies the Born-stability condition (...
6
votes
1answer
55 views

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

An example would be that when we dope Nitrogen in graphene its conductivity decreases. This can be explained through other means. But can this be explained through the change in its band structure?
10
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0answers
43 views

How can one computationally determine the flammability of a molecular system?

I can imagine one aspect of flammability (the ability of a substance to ignite on fire) to include calculating the kinetics and thermodynamics of the reaction of the system with oxygen. This is not ...
8
votes
1answer
133 views

How to extract the Pressure, Energy and unit-cell volume from quantum ESPRESSO output file using bash script?

I needed the Energy and Volume values for predicting the bulk modulus of a crystal via the Birch Murmaghan equation. Can I get a bash script for doing the same.
8
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1answer
389 views

How to use the ev.x tool in Quantum ESPRESSO?

The requirement I have is to calculate the bulk modulus from the energy values at certain volumes obtained via DFT calculations. Can you provide the instructions to use the ev.x tool in the Quantum ...
10
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0answers
46 views

A viscoelastic material with nonconvex memory kernel?

The title is basically my question. Viscoelastic materials are characterized by a constitutive equation between stress and strain involving a convolution integral. This integral is weighted with a ...
4
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2answers
98 views

Is there a material where the conductivity drops when the current increases?

I would like to know if anyone knows of a material where the conductivity drops when the current increases? Usually, it's the opposite.
10
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0answers
79 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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0answers
218 views

How ductile is C60?

According to a web page I can no longer find, some brittle materials such as glass have a very high theoretical strength but they tend to have surface cracks which magnify tension at the tip greatly ...
17
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2answers
112 views

Can ab initio crystal structure methods predict the structure of cuprates from their stoichiometry and quantify the brittleness of those materials?

Current ab initio methods may not be able to predict the electronic transport properties of cuprate superconductors but can they be used to predict their crystal structure? Furthermore those materials ...