Refractory Complex Concentrated Alloy Melting Point Calculation

By Zachary D McClure1, Saaketh Desai1, Alejandro Strachan1

1. Purdue University

Calculate melting point of BCC-type high entropy alloys through phase coexistence method

Launch Tool

You must login before you can run this tool.

Version 1.1.d - published on 26 Jun 2020

doi:10.21981/BQQZ-4R73 cite this

Open source: license | download

View All Supporting Documents

Category

Tools

Published on

Abstract

This tool calculates the melting point of refractory complex concentrated alloys through a phase coexistence method. We compute the melting point by heating one half of the system above the melting point, and one half of the system below the melting point, and then perform a constant enthalpy simulation. When coexistence is established the temperatures of the two regions will converge to the defined melting point. The tool outputs a final snapshot of the simulated device, and can display time evolution of potential energy, volume, and system temperature. 

To explore the large space of high entropy alloys users can select from five different elements and choose the composition and reproduce results given an initial seed condition for the random configuration. 

Powered by

Powered by LAMMPS

References

1. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995)

Cite this work

Researchers should cite this work as follows:

  • Zachary D McClure, Saaketh Desai, Alejandro Strachan (2020), "Refractory Complex Concentrated Alloy Melting Point Calculation," https://nanohub.org/resources/meltrccas. (DOI: 10.21981/BQQZ-4R73).

    BibTex | EndNote

Tags