Title : ( Investigating the Mechanical Characteristics of Al203 through Density Functional Theory and Molecular Dynamics )
Authors: Mostafa Fathalian , Eligiusz Postek , Masoud Tahani , Tomasz Sadcwski ,
Full TextAbstract
This exploration highlights the essential role of ceramics, notably aluminum oxide (Al2O3), in various technological applications due to its remarkable properties, including high mechanical strength and electrical insulation. It underscores the transformative impact of computational approaches such as density functional theory (DFT) and molecular dynamics (MD) simulations in unraveling Al2O3\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\'s mechanical characteristics. The focus is on key attributes like surface energy, Young\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\'s modulus, and fracture toughness, providing insights into the atomic-scale mechanisms governing these features. Through the application of DFT and MD simulations, a deeper understanding emerges regarding how cracks initiate, propagate, and influene overall fracture behavior, contributing to the advancement of enhanced materials for diverse applications.
Keywords
, Al2O3, fracture toughness, Density Functional Theory, Molecular Dynamics
@inproceedings{paperid:1098767,
author = {Mostafa Fathalian and Eligiusz Postek and Tahani, Masoud and Tomasz Sadcwski},
title = {Investigating the Mechanical Characteristics of Al203 through Density Functional Theory and Molecular Dynamics},
booktitle = {The sixteenth Conference of Users of Big Power Computers (KU KDM2024)},
year = {2024},
location = {Zakopane, pol},
keywords = {Al2O3; fracture toughness; Density Functional Theory; Molecular Dynamics},
}
%0 Conference Proceedings
%T Investigating the Mechanical Characteristics of Al203 through Density Functional Theory and Molecular Dynamics
%A Mostafa Fathalian
%A Eligiusz Postek
%A Tahani, Masoud
%A Tomasz Sadcwski
%J The sixteenth Conference of Users of Big Power Computers (KU KDM2024)
%D 2024
