How to fix the space group in a doped super cell in VESTA?

Hi, I am working on X2YZ type compound with space group 225. Here i am trying to dope Fe on Y site. For this first i have created primitive cell by using phonopy. By using the same primitive cell...

09 October 2018 6,835 0 View

Ambient conditions in DFT

05 June 2017 4,305 3 View

Is there any possibility of pressure induced phase transition from tetragonal to cubic and again cubic to tetragonal at further pressures?

Dear Research Gate, Is there any possibility for a system which is tetragonal at ambient condition and have a phase change tetragonal to cubic at high pressures, and as pressure still increases...

11 December 2016 1,063 4 View

Total Energy difference for a system with and without including Spinorbit coupling?

Hi, Is it possible to get a total energy difference for a cubic system around 1 Ry unit with and without including spin-orbit coupling. If any one have references regarding this type please send...

02 March 2016 3,516 2 View

How to convert mj/K^2.gat into mj/K^2.mol ?

31 December 2014 3,136 0 View

How can I plot real and imaginary susceptibility from KKR-CPA code?

Hi, Is there any body working on Fermi surface nesting and charge density waves? I have small confusion while plotting the real and imaginary parts of susceptibility. Thank you very much in advance.

11 December 2014 8,230 2 View

What is the Hubbard U value for Ni element?

I need the Hubbard U value for Ni element. Thank you very much in advance.

04 May 2014 1,379 1 View

What is the difference between metal and intermetallic compounds?

I want to know the exact difference between metallic and intermetallic. And also are all intermetallic compounds metalllic or not? What is the difference between compound and alloy?

01 February 2014 321 10 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 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

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 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

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

How do you mesh a thin solid in Fluent?

Hello, I have used the shell function on SpaceClaim to create thin solids for the model I am studying. These are contained within an enclosure for my study. I chose this approach as it avoids the...

24 February 2021 8,856 3 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

No streamlines present in a small region inside a flow. This means exactly what?

No streamlines present means whether the flow is getting obstructed there and the velocity inside the region is zero? Or else, the fluid is trapped inside that region with a nonzero velocity?...

22 February 2021 5,249 10 View