How can I get EAM potential for FCC iron structure?

More Mohammad Zahidul Hossain Khan's questions See All

Does anybody has idea Object Oriented MicroMagnetic Framework (OOMMF)?

I want to do some magnetic property calculation. For this reason I want to get some idea about this software from some user.

31 December 2018 7,743 0 View

What are the differences between Bulk iron and nanocluster iron MD simulation for radiation damage?

I want to md simulation on nanocluster iron for radiation damage at 300K. Is it difference just for periodic boundary condition or anything else like constant temp, heat sink etc?

11 December 2018 1,635 0 View

Why I am getting same simulation with or without PKA velocity?

I am doing md simulation for radiation damage in FCC iron. Here is my input script: I have tried this script with and without pka velocity and getting exact same simulation. my target is to...

08 September 2018 6,694 0 View

Does anyone know how to use Atomicrex for generating EAM potential?

Hi Atomicrex user, I want to generate EAM potential for Fe (FCC structure) also, I want generate for Fe-O. Can anyone help me on that things?

03 April 2018 5,930 0 View

Need help for hybrid pair potential?

03 April 2018 4,340 2 View

Does anyone know the potential for Iron core iron oxide?

I want to do MD simulation for radiation damage by Si in iron core Iron oxide (Fe-Fe3O4). I want to know, which potential would be good for this system. Do you think EAM force field or ReaxFF...

02 March 2018 2,726 0 View

Can anyone help me for the ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (../npair_full_bin_atomonly.cpp:90)?

02 March 2018 1,164 2 View

Can anyone help my why my oxygen particle is not moving during simulation?

Hi everyone I have attached two image. one is before simulation and another is during simulation. Can anyone tell me why my oxygen particle is not contributing on the simulation? #...

02 March 2018 4,603 2 View

Can anyone help me for Pair coefficient of iron_core_iron_oxide?

Hi I want to do MD simulation for Iron_core_iron_oxide. Basically I will see the radiation damage for this iron core oxide shell. I am new in material MD simulation. I have some basic idea for MD...

02 March 2018 1,614 3 View

How to write PKA velocity for Si+2 (Mev) in lammps?

Hi I want to do radiation damage in Fe by MD simulation. I have generate the pure iron structure and will use Fe_2.eam.fs for atom pair. I have no idea how to write command for Si+2 which have...

01 February 2018 7,195 5 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 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

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

Yi Wang

Since iron is not mechanically stable in the form of a fcc metal under relatively low temperatures, the potentials designed for elemental metal iron usually focuses on the bcc structure. If you are interested in the fcc structure, you might want to look into the alloys of Fe-Ni-Cr system. You can search the database and find several papers by Dr. G.Bonny on this topic.

The potentials by Dr. G. Bonny were all constructed for the study of radiation effects. Dr. Laurent Karim Béland also published a work with ZBL corrections for the short range interactions, which is proposed to lead to more accurate results on radiation effects.