1.3.7. CM

1. Introduction

      A high-accuracy electrochemical stability analysis method enabling dynamical determination of the appropriate decomposition pathway by analyzing the electronic conductivities of all decomposition products, which combines DDAM and IDAM. DDAM is valid if at least one direct decomposition product of the target compound is good electronic conductors (band gap > 0 eV). Otherwise, IDAM will be invoked since the deposition of decomposition products without good electronic conductivities on the surface of the target compound can enlarge the decomposition barrier and hinder the direct decomposition reaction. To further explore the influence of kinetic factors in the indirect decomposition on the electrochemical stability, all indirect decomposition products (IDPs) will be analyzed and the decomposition potential from IDAM is valid when all IDPs are not good electronic conductors.

2. Step-by-Step Guide

   Create a computing task following the steps below

   

   Fig. 1.13 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 Files: Please pack the following stable.json and decompose.json files into a zip file and upload it.

     • stable.json：包含系统内所有相关稳定化合物（包括单质）的化学式、内能和带隙

     • stable.json: Contains the chemical formula, internal energy, and band gap of all relevant stable compounds (including pure elements) 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

     Parameters name	Parameters type	Description
     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)

   • 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

4. Computational Result Files

   • show.json