How to calibrate a mass flow controller (designed for Nitrogen gas) for Formier gas (Composition 90%N2 and 10%H2 ). ?

Full scale flow of N2 MFC is 110 standard ml/min

What is micro-strain ?

How does it calculate in X-ray Diffraction analysis?

I downloaded a .cif file, but during importing this file via materials studio, the error would be created. It was said that this software cannot import it.

Hi there! I'm a physics engineering student student working on a materials science project, and I'm currently running a simulation using LAMMPS. However, I've encountered an issue with the error message "ERROR: Lost atoms: original 182322 current 181371 (../thermo.cpp:438) Last command: run 10000" when running the script. My goal is to simulate the collision of a Cu nanoparticle with a Ni surface under normal conditions. I have attached the input file for reference.

The problem seems to be related to the "velocity nickel create 100.0 12345 dist gaussian" command line. When I include this line in the script, the program gives me the error. However, if I remove that line, the code works perfectly, but I lost information.

I want to resolve this issue to make the simulation more realistic.

Could you please help me with this? I'm eager to improve the accuracy of the simulation. Thank you!

I have two structures Fe2O3 and Fe3O4 nanoparticles with a diameter of 5 nm. I want to perform MD simulations on the two nanoparticles, but non of the force fields have parameters for these molecules. Can any one guide me how do I proceed with this?

I'm trying to understand how theoretical powder XRD patterns are calculated in VESTA. I figured one way to learn that without the computer programming based nuances is to just do it in Excel.

If anyone knows of any links to where this has been done before or links to material for it, please answer.

I am trying to simulate the diffusion characteristics of hydrogen atoms in an Inconel alloy comprising Ni, Cr and Fe at a specified percentage. Initially, I defined the composition of the alloy and generated the structure, minimized the energy, performed a round of heating and cooling at 3000 K from 300 K and then back to 300 K again and at the end of the last stage of cooling I performed the NPT and NVT equilibrations to get the final structure of the alloy. My LAMMPS script has the codes containing the definition of hydrogen, defining the Lennard-Jones pair-wise potential of hydrogen with all 3 alloy elements and then a further hydrogen diffusion calculation right after the equilibration code. But every time I am running the simulation, it stops after the equilibration stating an error of "invalid value in set command" for this command- "set type 1 type/fraction 4 0.0008 1322". What I am doing in this command is setting up a new element type 4 from type 1 (which is Ni defined earlier in the script) with a fraction value of 0.0008. Can anyone please tell me why is this error popping up? What am I doing wrong and what should I do so that I can define a new type 4 from type 1 with the same fractional value? I have also added the section of codes where I am defining these types after the equilibration of the alloy with 1, 2 and 3 elements. Any help, in this case, will be highly appreciated. Thanks.

Here is the code for the diffusion part of my calculation-

variable tracerCharge equal 1 # Hydrogen

variable trFrac equal 0.1

############### Set type fraction for atom percent ###################

# definining the type of metals

# Introduction of new type of tracer element Hydrogen

set type 1 type/fraction 4 0.0008 1322

set type 2 type/fraction 5 0.0008 1422

set type 3 type/fraction 6 0.0008 1522

set type 1 type/fraction 7 ${trFrac} 1013

set type 7 charge ${tracerCharge} # charge of Hydrogen

###################### Group Atoms #############################

#Atom type 1, 2 and 3 are already defined in the earlier part of this same script for the equilibration simulation

group Ni1 type 4

group Fe1 type 5

group Cr1 type 6

group tracer type 7

I have a 3 column data set for reciprocal space mapping. how do I convert it in 2D (qx, qz) data to plot the map in origin software