Skip to content

piyushdivyankar1994/DDP-12D110009

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

35 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Monte-Carlo simulation of interfacial energy calculations in soild-solid systems

(Dual Degree Project - IIT Bombay)

Author: Piyush Divyankar

Guide: Prof. M.P. Gururajan

Working functions

  • Embedded atom method can be used to calculate energies in FCC type fixed lattices. The examples of this can be seen in src/simulation.c.
  • Fixed lattice simulations possible for FCC type crystals.
  • Neighbour index table, i.e a table that maps each index to indexes of neighbouring points.
  • EAM energy table that stores energies of all possible configurations around a point.
  • A small point3D library for perfoming functions related to miller indices.

To Do

  • Make more functions in analysis.c as need arises.
  • Generate relevant physical results.

Objectives completed.

  • Code benchmarked for Ni-Al system in lattice parameter.
  • Ni-Al system cannoical ensemble benchmarked using LJP type potential.
  • Required functionality for dual degree project is achieved.

Future Goals

  • New brach created general systems.
  • The code should be modified to fit any crystal that can be broken to a equivalent rectangular coordiante system(except hexagonal) with any motiff.
  • All functionality available for FCC must be applicable to general systems. This inculdes but not limited to
    • Neighbour Index table.
    • Energy table for EAM
    • Periodic boundary transform

About

Codes for the Dual Degree Project 2016-17

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published