Theses and Dissertations

Issuing Body

Mississippi State University

Advisor

Dickel, Doyl

Committee Member

Barrett, Christopher

Committee Member

Baskes, Michael

Committee Member

Mun, Sungkwang

Date of Degree

8-7-2025

Original embargo terms

Visible MSU Only 1 year

Document Type

Dissertation - Campus Access Only

Major

Mechanical Engineering

Degree Name

Doctor of Philosophy (Ph.D.)

College

James Worth Bagley College of Engineering

Department

Michael W. Hall School of Mechanical Engineering

Abstract

There is a significant need for computer simulations to explore multiphase materials because of their significance in both industry and research. These simulations are both more efficient and less expensive than many experimental approaches, making them an ideal choice for this purpose. It is possible to use molecular dynamics simulations that make use of the MEAM and RANN interatomic potentials in order to comprehend and characterize the properties, performance, and behavior of materials at the atomic scale of different material phases. In the realms of elements, alloys, and impurities, MEAM can be utilized in a wide variety of applications. Through the utilization of fingerprints and angular screening, RANN is able to reduce the complexity of computational tasks without compromising the accuracy of MEAM. In the present moment, RANN has successfully forecasted a number of materials that have been challenging to model using classical interatomic potentials such as MEAM. The MEAM potential that was produced for bismuth is beneficial for studying the material and mechanical behavior of the pure material under a variety of situations. Additionally, it paves the way for the development of interatomic potentials for bismuth alloys or other bismuth compounds. Within the context of the electric field, the MEAM+ESP (Electrostatics) potential for bismuth ferrite (BiFeO3) has been developed for the purpose of investigating the shape memory effect of the material. Utilizing the Zinc RANN potential allowed for the investigation of the plasticity of pure zinc on an atomic scale.

Sponsorship (Optional)

This work was partially supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award number DE-SC0019279.

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