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Questions tagged [stress-strain]

Questions related to the physical quantities of stress and strain in materials systems.

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6 votes
1 answer
102 views

Build supercell in ASE with forces and stress

This is my configuration in extended xyz format ...
Pranav kumar's user avatar
  • 4,128
3 votes
0 answers
46 views

How to calculate Stress-strain curve of graphene or any 2D materials (including elastic and plastic region)

I would like to know how I can get the graph below. In most of the papers, they got stress-strain curves like in picture (1): On the other hand, my stress-strain curve of 2D graphene-like material is ...
ahmed hassan's user avatar
4 votes
1 answer
64 views

Supercell Elastic Constant

Suppose, that one wants to study a bulk structure which is doped by several impurities. More precisely, I want to calculate the elastic constants using a DFT code (VASP) by fitting stress to strain (...
Lukas's user avatar
  • 151
3 votes
1 answer
146 views

Print full stress tensor in ASE to calculate Green Kubo viscosity

I would like to print out the off diagonal components of the full stress tensor in ASE. The goal is then to calculate the Green Kubo viscosity. One should use the ensemble average of the off diagonal ...
Marco Di Gennaro's user avatar
1 vote
0 answers
94 views

Structural phase transition under uniaxial strain

I am trying calculate a strain-induced phase transition in some weakly correlated crystalline material using Quantum ESPRESSO (QE). The compound has two (experimentally observed) phases, one of which ...
manju9's user avatar
  • 176
4 votes
0 answers
103 views

ASE/XTB: zero temperature and stress in MD simulation

I want to see how the volume and pressure of my cell is changing during a MD relaxation in ASE. I used the atom.get_volume() and ...
Marco Di Gennaro's user avatar
3 votes
1 answer
52 views

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

I don't quite fully understand the derivation of the Maxwell model for prediction of stress relaxation for viscoelstic materials. usually the governing equation can be described in terms of strain ...
Yourhelpismuchapprecciated's user avatar
7 votes
1 answer
191 views

How to calculate 2D elastic constants of boron nitride monolayers from uniaxial strains?

I am trying to calculate 2D elastic constants of a hexagonal boron nitride (hBN) monolayer. The unit cell is the primitive cell and the Cartesian coordinate is set as follows. The elastic constants $...
Patche's user avatar
  • 400
5 votes
0 answers
78 views

Reference textbooks for calculating pressures/stress/strain/tensors? [closed]

Is there a good reference textbook for calculating pressures/stress/strain/tensors in materials - vapor, liquids and solids? Pure physics is fine, but it would be a bonus if it also included force-...
B. Kelly's user avatar
  • 4,366
2 votes
0 answers
35 views

How to bond two laminates (same material) separated by distance using compressive pressure in LAMMPS?

I would like to simulate the bonding process using compressive pressure for two layers of the same material. Applying a uniaxial strain and using the deform tag in LAMMPS requires PBC in all ...
user6363's user avatar
2 votes
0 answers
107 views

Calculating strain field. Need idea on how to do that [closed]

Recently I am learning VASP. I am trying to see different properties of two-level system (TLS). For example, checking amorphous silicon as a test case (along with it's vacancy structures as well). ...
Sak's user avatar
  • 909
1 vote
1 answer
69 views

Is it possible to define a property like strain to characterize the structural change?

Lets suppose that I have an atom chain like system 1 below. Now, some interaction made one atom to move out of the chain, like shown in system 2 (the moved atom remains bounded but in another position)...
Camps's user avatar
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5 votes
1 answer
431 views

How to perform Strain induced properties in Quantum ESPRESSO?

I have to perform strain engineering in a material. The strain would be expansive strain and compressive strain. How do I perform those both? I am currently using the ...
epsilon02fft's user avatar
  • 1,522
8 votes
0 answers
42 views

How to distinguish between deformation mechanisms in creep experiment? [closed]

As I'm learning more about viscoelasticity and creep experiments, I'm trying to understand how to distinguish between the different deformation mechanisms. In general, when a sample of viscoelastic ...
ValientProcess's user avatar
5 votes
0 answers
92 views

Define stress-strain for a multi-wall carbon nanotubes bundle [closed]

I want to simulate a MWCNT bundle in which the central MWCNT is pulled out of the bundle. How to define the stress/strain curve of such system? I am building my system with scikit-nano and using ...
Marco Di Gennaro's user avatar
9 votes
1 answer
226 views

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),...
Tack_Tau's user avatar
  • 193
8 votes
2 answers
468 views

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-...
Carlos's user avatar
  • 461
13 votes
0 answers
96 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 ...
ALive's user avatar
  • 131
22 votes
3 answers
4k views

How to find Young's Modulus using stress strain curve using Python?

I am trying to find the The Young's Modulus of an aluminum alloy The yield stress Below is the data for the stress-strain curve. I tried finding the region where the slope is constant and to my ...
user avatar
17 votes
2 answers
442 views

How does a complete basis set remove Pulay forces/stress?

When finding nuclear forces for the true electronic wavefunction, thanks to the Hellmann-Feynman theorem we only need to consider explicit derivatives with respect to the nuclear coordinates $\mathbf{...
Tyberius's user avatar
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