1.3.1. Phase Diagram Plotting

1. Introduction

      The unary to quaternary phase diagrams are constructed based on the internal energy of the compound, the system described by the phase diagram is a closed system.
      The unary phase diagram shows the atomic volume on the horizontal axis and the formation energy on the vertical axis. The binary to quaternary phase diagrams are drawn based on the convex hull algorithm. The binary phase diagram represents the element concentration on the horizontal axis and the formation energy on the vertical axis. The ternary phase diagram is a equilateral triangle and the ternary phase diagram is a square tetrahedron. The lines are convex hull lines used to indicating the most stable compound combinations at specific element

2. Step-by-Step Guide

   Create a computing task following the steps below

   

   Fig. 1.7 computational_workflow

   
   

   • step 1. Create a new task: Enter the name and description of the computing task on the corresponding page, click the “OK” button to complete the creation of the computing task; click the “Cancel” button to clear the input content

   • step 2. Upload files: Follow the instructions on the corresponding page to upload computing input files.

     Attention:

     • Please make sure to name computing input files in English!

     • If you need to upload multiple computation input files, please compress them into a zip file and upload the zip file.

   • step 3. Set computation parameters: Set computation parameters according to the prompts on the corresponding page.

   • step 4. Set runtime parameters: Currently, no need to set runtime parameters, keep the input box at default settings.

   • step 5. Save computation task: Complete the creation of the computation task and add it to the computation project. On the redirected page, you can choose

     • Continue adding computation tasks: Add a new computation task

     • View Project: View details of the current pending computational project

3. Parameter description

   • 输入文件： A JSON file containing the chemical formulas and internal energy of all related compounds (including monomers) in the phase diagram

     • The JSON file should be written in the following format:

       {“Chemical Formula 1”: [Energy 1, Energy 2, …], “Chemical Formula 2”: [Energy 1]} {“Li”: [-2.1, -1.9], “Li2S”: [-12.4]}

     • 示例文件

   • Computing Parameters

     Parameters Name	Parameters Type	Description
     All elements contained in the compound in the phase diagram	String（String）	Example: Li O

   • Running Parameters

     Currently no need to set, keep the default settings.

     Parameters Name	Parameters Type	Description
     Machine Name	String（String）	Machine name, default is machine01
     Number of Core	Positive integer (int)	Number of Compute cores, default is 1
     Number of Process	Positive integer (int)	Number of Computing processes, default is 1