Molecular dynamics simulation of Titanium Boride (TiB)

Siamak Attarian; Akram Ghaffarigharehbagh; Shaoping Xiao

doi:10.25820/code.007530

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Molecular dynamics simulation of Titanium Boride (TiB)

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Molecular dynamics simulation of Titanium Boride (TiB)

Siamak Attarian, Akram Ghaffarigharehbagh and Shaoping Xiao

University of Iowa

03/04/2025

DOI: 10.25820/code.007530

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readme2.46 kBDownload View

READMEInformation about the code, including creators, license, abstract, software requirements, how to run, and expected outputs. methods.MIT license, Open Access

txt

TiB3.82 kBDownload View

MIT license, Open Access

data

TiB536.00 byteDownload View

MIT license, Open Access

meam

library697.00 byteDownload View

MIT license, Open Access

meam

TiB1.15 kBDownload View

MIT license, Open Access

Abstract

Titanium Boride (TiB) is a non-natural ceramic. Most studies on TiB rely on quantum mechanical calculations due to the lack of reliable potential functions. We have developed robust potential functions to describe interatomic interactions between Titanium(Ti) and Boron(B), enabling molecular dynamics simulations of TiB. This package provides all the necessary files to perform a tensile simulation of a TiB whisker using LAMMPS.

Molecular Dynamics

Titanium Boride

Potential Functions

Details

Title: Subtitle: Molecular dynamics simulation of Titanium Boride (TiB)
Creators: Siamak Attarian - University of Iowa
Akram Ghaffarigharehbagh - University of Iowa
Shaoping Xiao (Corresponding Author) - University of Iowa, Mechanical Engineering
Resource Type: Code
Publisher: University of Iowa
DOI: 10.25820/code.007530
Grants: Machine Learning-Enhanced Multiscale Modeling of Spatially Tailored Materials, 2104383, Division of Civil, Mechanical & Manufacturing Innovation (United States, Arlington) - NSF CMMI
Language: English
Date published: 03/04/2025
Academic Unit: Iowa Technology Institute; Mechanical Engineering
Record Identifier: 9984792879102771

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