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

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Version 1.3 - published on 11 Sep 2020

doi:10.21981/81KZ-0Z16 cite this

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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. 

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

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Researchers should cite this work as follows:

  • Zachary D McClure, Saaketh Desai, Alejandro Strachan (2020), "Refractory Complex Concentrated Alloy Melting Point Calculation," (DOI: 10.21981/81KZ-0Z16).

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