I would like to know how to create twin boundaries (code it) in a metal using lammps. I am try to simulate the effects of twin boundaries in strenthening of copper so I require twins in initial copper structure which I can deform.
Dear Dr Pal,
Please find attached a tar folder. There are five files namely
in.test : create a perfect fcc Cu crystal along x-[112],y-[11-1] and z-[1-10]
in.fgsfe : create a stacking fault in perfect Cu crystal.
in.twin : create a one layer twin.
in.stwin : creates a two layer twin.
test_twin.sh : shell script to automate the above process. It also converts lammps output dump format into lammps readable data format.
You have to make some changes. You have to change the potential file name according to your Cu potential. Let me know if you have any questions.
Refer this link:https://www.researchgate.net/profile/Yong_Wei_Zhang/publication/251669434_Deformation_mechanisms_length_scales_and_optimizing_the_mechanical_properties_of_nanotwinned_metals/links/54ebd7830cf2a0305194e493.pdf
Refer this link:https://vtechworks.lib.vt.edu/bitstream/handle/10919/47865/PhysRevB.82.224103.pdf?sequence=1&isAllowed=y
Article Deformation mechanisms, length scales and optimizing the mec...
Please find attached files (LAMMPS code) for simulation of nanotwin copper. You will need to provide a potential file for the same. Below is the details of the file.
in.fgsfe : creates a stacking fault in Cu.
in.twin : creates one layer twin in Cu.
data : lammps data file
data.twin : lammps data file with stacking fault
Let me know if you have any further questions.
Thank you Mehul for the input deck. But I would like to know how the box of atoms in the data.twin were created. I need to understand how twin boundaries can be created in LAMMPS.
If you run in.fgsfe, you will get the data for data.twin. I have just changed the heading from dump format to data format for lammps input. Let me know if you need anything else.
Dear Mehul,
I have tried the files. Kindly elaborate about twin direction and plane in you data file.
Dear Dr Pal,
Please find attached a tar folder. There are five files namely
in.test : create a perfect fcc Cu crystal along x-[112],y-[11-1] and z-[1-10]
in.fgsfe : create a stacking fault in perfect Cu crystal.
in.twin : create a one layer twin.
in.stwin : creates a two layer twin.
test_twin.sh : shell script to automate the above process. It also converts lammps output dump format into lammps readable data format.
You have to make some changes. You have to change the potential file name according to your Cu potential. Let me know if you have any questions.
First note that the twin boundaries in FCC systems lies on {111} planes.
Therefore, the easiest way to create the twin boundaries is,
1. First create a perfect Cu single crystal along x-, y- and z-, which can be done easily in LAMMPS.
2. Then, divide the single crystal into two equal parts along the direction.
3. Finally, rotate one half of the crystal w.r.t other by 60/180o about the axis and this will create the twin boundary separating these two parts. The same procedure can followed for creating more no. of twin boundaries. (Refer the attached paper for more information)
Article Molecular dynamics simulation of twin boundary effect on def...
Dear Sainath,
Why does the 180 degree rotation also qualify as a twin? I had read that Sigma 3 boundaries are rotated 60 degress arounf . Please shed some light on this.
Dear Rohith,
Due to symmetry, the 60 degree, 120 degree and 180 degree rotations are all equal.
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