Limitations of reactive atomistic potentials in describing defect structures in oxides

Research output: Contribution to journalArticleScientificpeer-review

Standard

Limitations of reactive atomistic potentials in describing defect structures in oxides. / Hynninen, Teemu; Musso, Tiziana; Foster, Adam S.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 24, No. 3, 035022, 16.03.2016.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

APA

Vancouver

Author

Bibtex - Download

@article{c7cd16f522164a9faab4800750102fe2,
title = "Limitations of reactive atomistic potentials in describing defect structures in oxides",
abstract = "It is difficult to achieve low expense and high accuracy in computational methods, yet it remains a key objective in atomistic approaches. In solid state physics, advanced atomistic potentials using reactive force fields have shown promise in delivering both. However, these methods have not been applied widely beyond their development environment and thus their strengths and weaknesses are not fully understood. In this work we present benchmark calculations on silica (SiO2) and hafnia (HfO2) structures, comparing a leading charge optimized many-body potential to a more advanced density functional calculation. We find that although the atomistic potential gives excellent results for bulk structures, it has severe shortcomings when applied to small systems with low coordinated atoms. We also establish clearly the components of the many-body potential and how these relate to predicted physical properties.",
keywords = "computational methods, defects, many-body potentials, oxides",
author = "Teemu Hynninen and Tiziana Musso and Foster, {Adam S.}",
note = "| openaire: EC/FP7/261868/EU//MORDRED",
year = "2016",
month = "3",
day = "16",
doi = "10.1088/0965-0393/24/3/035022",
language = "English",
volume = "24",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP Publishing Ltd.",
number = "3",

}

RIS - Download

TY - JOUR

T1 - Limitations of reactive atomistic potentials in describing defect structures in oxides

AU - Hynninen, Teemu

AU - Musso, Tiziana

AU - Foster, Adam S.

N1 - | openaire: EC/FP7/261868/EU//MORDRED

PY - 2016/3/16

Y1 - 2016/3/16

N2 - It is difficult to achieve low expense and high accuracy in computational methods, yet it remains a key objective in atomistic approaches. In solid state physics, advanced atomistic potentials using reactive force fields have shown promise in delivering both. However, these methods have not been applied widely beyond their development environment and thus their strengths and weaknesses are not fully understood. In this work we present benchmark calculations on silica (SiO2) and hafnia (HfO2) structures, comparing a leading charge optimized many-body potential to a more advanced density functional calculation. We find that although the atomistic potential gives excellent results for bulk structures, it has severe shortcomings when applied to small systems with low coordinated atoms. We also establish clearly the components of the many-body potential and how these relate to predicted physical properties.

AB - It is difficult to achieve low expense and high accuracy in computational methods, yet it remains a key objective in atomistic approaches. In solid state physics, advanced atomistic potentials using reactive force fields have shown promise in delivering both. However, these methods have not been applied widely beyond their development environment and thus their strengths and weaknesses are not fully understood. In this work we present benchmark calculations on silica (SiO2) and hafnia (HfO2) structures, comparing a leading charge optimized many-body potential to a more advanced density functional calculation. We find that although the atomistic potential gives excellent results for bulk structures, it has severe shortcomings when applied to small systems with low coordinated atoms. We also establish clearly the components of the many-body potential and how these relate to predicted physical properties.

KW - computational methods

KW - defects

KW - many-body potentials

KW - oxides

UR - http://www.scopus.com/inward/record.url?scp=84962319471&partnerID=8YFLogxK

U2 - 10.1088/0965-0393/24/3/035022

DO - 10.1088/0965-0393/24/3/035022

M3 - Article

VL - 24

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 3

M1 - 035022

ER -

ID: 3042679