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pair_wyto

Lammps pair style code for extended SW potential for Si O mixed systems.

https://github.com/mdgroup-watanabelab/pair_wyto

Science Score: 44.0%

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Repository

Lammps pair style code for extended SW potential for Si O mixed systems.

Basic Info
  • Host: GitHub
  • Owner: MDGroup-WatanabeLab
  • License: gpl-2.0
  • Language: C++
  • Default Branch: main
  • Size: 52.7 KB
Statistics
  • Stars: 1
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 1
Created about 2 years ago · Last pushed almost 2 years ago
Metadata Files
Readme License Citation

README.md

pair_wyto

  • Repository to develop code for Lammps pair style of extended SW potential for Si-O mixed system
    • The first version of the potential function was published in [1] and later revised in [2].

Usage

Build LAMMPS

  1. Install the following two files in the src directory of LAMMPS.
    • pair_wyto.cpp
    • pair_wyto.h
  2. Build LAMMPS.

Simulation in LAMMPS

  • In addition to the input script and structure file, prepare a .wyto file containing parameter information.
    • There is SiO.wyto in the /test directory which describes the parameters proposed in the paper.

Test

  • A test script for lammps is provided in the /test directory.

|File name|Description| ---|--- |in.wyto_test|Script for performing NVT MD of Si/SiO2 interface with 3 different time steps| |SiO.wyto|Potential parameter file for SiO system| |SiO2_Si_interface|Structure file of SiO2/Si interface| |check_econserve.py|Python script to plot the Hamiltonian transitions in the NVT MD at each time step|

  • In this test, please check that the Hamiltonian is conserved more accurately with shoter time steps.

oxi_si

  • oxi_si is a python script to generate SiO2/Si interface structure models by layer-by-layer oxidation.
    • The script and detailed information can be found in oxi_si directory.
    • The idea for modeling the SiO2/Si interface structure is based on the paper [3].

Citation

  • If you use this software in your research, please cite this repository (use 'Cite this repository' button in the sidebar) and the paper [2].

Credit

  • Kentaro Hirai (Waseda University): Pair style code development
  • Kotaro Takematsu (Waseda University): oxi_si code development
  • Takanobu Watanabe (Waseda University): Code debugging assistance

Reference

[1] Watanabe, T., Fujiwara, H., Noguchi, H., Hoshino, T., & Ohdomari, I. (1999). Jpn. J. Appl. Phys., 38(4A), L366.
[2] Watanabe, T., Yamasaki, D., Tatsumura, K., & Ohdomari, I. (2004). Appl. Surf. Sci, 234(1-4), 207-213.
[3] Watanabe, T., Tatsumura, K., & Ohdomari, I. (2004). Appl. Surf. Sci, 237(1-4), 125-133.

Owner

  • Name: MDGroup-WatanabeLab
  • Login: MDGroup-WatanabeLab
  • Kind: organization

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
  - family-names: "Hirai"
    given-names: "Kentaro"
  - family-names: "Takematsu"
    given-names: "Kotaro"
  - family-names: "Watanabe"
    given-names: "Takanobu"
references:
  - type: article
    authors:
      - family-names: "Watanabe"
        given-names: "T."
      - family-names: "Yamasaki"
        given-names: "D."
      - family-names: "Tatsumura"
        given-names: "K."
      - family-names: "Ohdomari"
        given-names: "I."
    title: "Improved interatomic potential for stressed Si, O mixed systems"
    journal: "Appl. Surf. Sci"
    volume: 234
    issue: "1-4"
    pages: "207-213"
    year: 2004
title: "pair_wyto"
version: 1.0.0
date-released: 2024-05-06
url: "https://github.com/kenc713/pair_wyto"

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