1.3.6. IDAM

1. Introduction

      IDAM is an electrochemical stability analysis method and mainly involves the kinetically favorable electrochemical decomposition pathway of the target compound, namely the insertion and extraction of metal atoms A (group I, II, III e.g. Li, Mg or Al). When metal A is used as the anode, the overall electrochemical reaction is shown in eqn: A_xM _yN _z+kA→A_x+kM_yN_z where A_xM _yN _z is the chemical formula of the target compound, k is the number of A atoms extracted or inserted, A_x+kM_yN_z is indirect decomposition product.Oxidation/reduction potential is considered as the potential for extraction/insertion of A.

2. Step-by-Step Guide

   Create a computing task following the steps below

   

   Fig. 1.12 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

   • Input file

     • decompose.json: Contains the chemical formula and internal energy of all relevant indirect decomposition products and related elemental substances in the system.

     • 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

     Parameter Name	Parameters Type	Description
     Function	——	There are three functions available: dp_products：Compute oxidation/reduction decomposition products. dp_potentials：Compute oxidation/reduction decomposition potential. plot_file：Draw a concentration phase diagram for A
     Elements corresponding to atoms are not open in the system	String（String）	Example：Li O
     The corresponding energy of unopened atoms in the system	Float（Float）
     Chemical formula of the target compound	String（String）	Example: Li2S
     Internal energy of the target compound	Float（Float）
     Chemical formula of the open atomic element	String（String）
     Chemical potential of the open atomic element	String（String）
     Number of electrons carried by the open atomic element	Positive Integer（Int）	Default value is 1

   • Running Parameters

     Currently no need to set, keep the default settings.

     Parameter 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

4. Computational Result Files

   Different files are generated depending on the Function options

   • dp_products：dp_products.json

   • dp_potentials：dp_potentials.json

   • plot_file：plot_file.json