Srikanth Divi

5 Questions 4 Answers 0 Followers

Questions related from Srikanth Divi

What tools (software/ computational techniques) are available to understand STRESS/STRAIN in a system?

In lattice mismatch alloys, the interface is under immense strain due to compression from lower lattice atoms and expansion or pull from atoms with higher lattice constant. To study the strain...

10 October 2017 9,167 0 View

How many formats of interatomic potentials do exist for binary systems/alloys?

We use EAM (embedded atom method) with potential file of ".set" format for bimetallic alloys. Could anyone please provide details of other interatomic potentials and the potential file format...

11 November 2016 4,545 1 View

How to calculate elastic constants C11, C12, C44 for cubic and non-cubic systems in molecular simulations?

Could you please specify procedure to calculate elastic constants: C11, C12 and C44. I have performed Monte Carlo simulations for metal system. Calculated other properties like cohesive energy,...

11 November 2016 705 3 View

Which Computational Tool/ Software is used to create nanostructures for molecular simulations?

Could you please let me know, what are the tools/ software/ program codes available to create XYZ files of TRUNCATED OCTAHEDRON, TETRAHEDRON, SPHERICAL, ICOSAHEDRAL and similar shapes.

03 March 2016 5,340 4 View

Do we need to follow magic numbers always to create nanoparticles for computational methods?

Could you please clarify following questions: Is it possible to observe same behaviour without magic numbered nanoparticles? Does symmetry play any role in system behaviour, strain, structural...

03 March 2016 7,247 1 View