How to generate a incommensurate Supercell POSCAR for VASP?

Hello All, I have a 1x1x1 POSCAR, I need o make a 3 square root 3X1X1 supercell. I understand VESTA cannot make it, are there online tools available for generating this? I have attached my...

09 October 2016 6,919 5 View

MoS2 z-Nanoribbons band structure?

Hello Everyone, I am trying to get the zigzag bandstructure of MoS2 Nanoribbons, I created the unit cell using VESTA, and then I relaxed the structure and did a static calculation and then a...

07 August 2016 4,912 1 View

Is it possible to do piezoelectric coupling in ANSYS-APDL or COMSOL between tapered substrate and rectangular piezoelectric patch?

How to do Piezoelectric coupling in ANSYS-APDL or COMSOL between tapered substrate and rectangular piezoelectric patch? Piezoelectric coupling between the rectangular substrate and rectangular...

02 March 2021 9,833 3 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

Which is a lucid standard comprehensive book to guide on psychological scale construction and its standardization?

02 March 2021 7,082 3 View

What is the most suitable server for predicting protein structures in bacteria?

I have used the i-Tasser several times, however it has been unavailable for several days. I tried the swiss-model, but the output was not very pleasant due to the model used. Is there any other...

28 February 2021 4,521 3 View

Does anyone have a sequence for the human CD34 promoter?

I'm looking for the human CD34 promoter sequence to engineer into a vector construct. Can anyone recommend a good source for this sequence? Thanks very much, Laura

25 February 2021 8,205 1 View

How to search for crystal structure for material with atomic position labelled?

I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...

23 February 2021 6,723 2 View

How to build fluid structure interaction simulation for elastic ring squeeze film damper in COMSOL?

How to build fluid structure interaction simulation for elastic ring squeeze film damper in COMSOL?

22 February 2021 5,408 1 View

How to generate AA6061 alloy or any aluminium alloy crystal in material studio?

I need to carry out molecular dynamics simulation on Aluminium alloy. For this i need the crystal structure that which could be further replicated to form a structure.

22 February 2021 1,410 1 View

Build an orthogonal box in ASE?

Hello, I was wondering the best way to build an orthogonal box filled with a defined crystal structure in ASE. I know it could be easily done in LAMMPS, but I guess it is also doable in ASE. The...

21 February 2021 5,899 4 View

How to do a surface treatment of uncoated TiO2 with polymer?

Basically, I would like to know how to treat or coat on the uncoated bare TiO2 (Ti-OH rich) surface with polymer which has anchoring groups in the polymer structure like trimethoxygroups. What is...

21 February 2021 4,657 6 View