iEntropy

https://www.youtube.com/watch?v=LTYQ7w6qWZQ

https://github.com/a195297/iEntropy

Background

In material computing science, the importance of alloy materials has increased significantly due to the rapid development of the aerospace industry and military technology.

Therefore, the demand for theoretical calculations has also been increased. In the past, the most important definition of alloys was a small number of metals mixed in similar proportions, such as titanium aluminide (TiAl) alloy or iron-nickel (Fe-Ni) alloy.

However, in recent years, the rise of high-entropy alloys (HEAs) has made alloy research a unique breakthrough in creativity, fun, and practicality. HEAs are formed by the combination of multiple (at least five) metal types, and the ratio of each element is between 5-35%. HEAs facilitate outstanding performance in both mechanical and chemical properties, such as ductility, corrosion resistance, high-temperature resistance, and fatigue strength.

What benefits does it have and what do we hope to achieve?

In view of the current development of material science calculation, there is still a lot of room for improvement in modeling alloy materials structure. For example, if you want to calculate alloys in simulation software based on first-principles calculations, such as DFT, you can only model them by the quasi-random method. Thus, the disorder of the alloy cannot be truly implemented.

We hope to make the design of alloy materials simpler and more intuitive in interface operation, but also to quickly generate convenient data formats for subsequent theoretical calculations. In view of the growth potential of HEAs, we take the concept of HEAs as the core of the software design. Not only can users design traditional alloys, but they can also try more interesting and varied combinations of high-entropy alloys. We expect that our software can inspire more possibilities in material design!

What exactly does it do?

The software we developed allows users to construct an alloy structure using up to five metal elements in terms of material structure settings. In addition to customizing the types and proportions of each element, the mechanism of vacancy concentration and lattice phase transition (BCC or FCC) can also be considered. Besides, the addition of setting parameters for porosity and phase transition allows users to more accurately customize a more realistic alloy structure. The output data also provides a general data format for users to be used directly in a variety of theoretical calculation software, such as Quantum ESPRESSO, VASP, or SIESTA.

How does it work?

In order to quantify the disorder of the system, we use the theoretical formula of information entropy, combined with the pseudo-random number. Users can numerically obtain the disorder of its alloy system. Therefore, the so-called random is no longer a feeling anymore, but intuition. Besides, we designed GUI with a clear and intuitive interface, which also provided a real-time display of lattice structure and general format output.

What tools, coding languages do we use to develop our project?

We developed the project based on Python programming language. Also, GUI is designed with PyQt5 so that we can easily integrate GUI and calculation process together. By the way, we use the python module “ase” to show the 3D lattice structure, which helps users to check the distribution of different atoms.

User Manual

A. Determining atom number on edge (It should be an odd number due to symmetry)

User can click the button of Estimate # to calculate the total number of atom in this system.

B. keying 5 atoms of this system and their proportion

C. User can click the button of Random vacancy to activate the function of random vacancy, and entering the proportion of vacancy of this system.

D. User can key in seeding number in random process, which can make re-producing data easily.

E. User can click the button of example to experience a default setting.

F. Clicking "Calculate", then clicking "Show Output" to check all of input parameters. The illustration of random alloy would be showed in another window if you installed a full version from GitHub. *Portable executable file do not support 3D illustration. Please check README.md to experience full version.

G. 3D illustration supports several functions including rotation, zoom in/out...etc.

H. Clicking "Show Text" to generate the output file.

The output file can be used in several open source DFT software including Quantum Espresso, VASP, and Siesta.

e.g. Quantum Espresso with our output file

Quantum ESPRESSO

https://www.quantum-espresso.org/

VASP 

https://www.vasp.at/

Siesta

https://departments.icmab.es/leem/siesta/

The experience is amazing. We learn how important teamwork is. A complete project is extremely difficult to be finished in just 48 hours, not to mention do it without teammates. By the way, the internet is the best teacher in this generation. Finally, thanks to those people who held this hackerthon.

Information Entropy

https://machinelearningmastery.com/what-is-information-entropy/

High Entropy Alloy 

https://c002.ndhu.edu.tw/ezfiles/25/1025/img/407/162605207.pdf

#entropy, #material, #GUI, #high entropy materials

This project has been submitted for consideration during the Judging process.