Indiras Khatri

3 Questions 5 Answers 0 Followers

Questions related from Indiras Khatri

Do machine learning interatomic potential fitting packages exist that fit energy, force, and stress from DFT datasets?

I have come across packages that specialize in fitting energy and forces, but none seem to include stress. I would greatly appreciate it if you could recommend packages that are capable of fitting...

03 April 2024 4,815 1 View

What are the mechanisms by which antisite defects are formed in crystals?

What are the mechanisms by which antisite defects are formed in crystals? If there are any papers on the mechanism of antisite defect formation, I would appreciate it. The formation of antisite...

11 December 2022 3,390 2 View

Are there any roles of metal-metal metallic and carbon-carbon covalent bonds for the compression resistance (C11) ?

Are there any roles of metal-metal metallic and carbon-carbon covalent bonds for the compression resistance (C11) in the cubic crystal of transitional metal monocarbides? Any references would be...

28 July 2021 4,895 2 View