Bahman Daneshian

7 Questions 15 Answers 0 Followers

Questions related from Bahman Daneshian

How to calculate local stress in contact mechanics ?

Dear contact/impact mechanics experts, I am looking for a formula to calculate the maximum "contact pressure" arises from impact of a sphere to a rigid material. any comment is highly...

07 July 2018 2,750 4 View

How to calculate stress per atom in molecular dynamics?

Dear MD experts, I am going to calculate the stress/atom values in order to present my MD snapshots in contour plot format for better understanding. So, first, I tried to prepare the contour...

05 May 2018 7,804 5 View

How can I found/calculate the Lennard jones parameters for a material?

Dear Users, I am going to find epsilon and sigma for TiO2 (solid). Please let me know how I can find its LJ parameters? I think I have found the epsilon based on materials formation enthalpy. I...

02 February 2018 7,658 3 View

Ti-O bonding energy calculation?

Dear Researchers, I am going to calculate the bonding energy of Ti-O in TiO2 anatase. Please let me know whether I am doing right or not: first, I found "formation enthalpy" of TiO2 from the...

02 February 2018 2,176 3 View

How to find O positions in anatase primitive unit cell?

Dear friends, I am going to calculate 8(e) atomic positions(fractional positions) of O in Anatase(space group 141) primitive unit cell according to below...

12 December 2017 2,188 4 View

What is the most proper Molecular Dynamics package for ceramics?

Dear Experts, I am going to simulate impact behavior TiO2 nanoparticles with Molecular Dynamics. Please let me know which package is more proper based on your experience. With the best...

12 December 2017 3,831 3 View

Regarding fractional coordination calculations?

Dear crystallography experts, Does every body know how can I extract the fractional coordination of atoms in a crystal structure? Actually, I cant understand the exact method applies to...

11 November 2017 8,367 10 View