Abstract

The free and potential energy surfaces (F/PES) of atomistic systems contain important information regarding structural stability that is crucial in the development of new materials and devices. An effective method for navigating the energy surface can help to realize new synthesis pathways, fabrication techniques, and aid in the prediction of complex atomic structures. In most physical systems, an accurate exploration of the most stable atomic configurations in the FES can be computationally prohibitive using traditional, temperature dependent Monte-Carlo and dynamics based techniques due to the large spatial rearrangements and long time scales involved. In this work, we demonstrate the role of point defect (PD) mediated processes in navigating the PES by implementing PD transformations in a conventional PES exploration technique in order to enable shortcuts in finding the global energy minimum. Using the standard minima-hopping method as a means of sampling the PES, we discuss the details of a point defect mediated Minima-Hopping (PDMH) approach. We study the necessity of incorporating classification and biasing techniques during the search, such as a funnel characterization procedure with an accompanying super-basin history list. An example of our method is demonstrated on fullerene clusters starting from known, nearby low energy configurations. The results show that our method can enable pathways toward the global minimum energy configuration where an optimized MH calculation could not. The implications of such a method are discussed along with future areas of development.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalComputational Materials Science
Volume166
DOIs
StatePublished - Aug 2019

Fingerprint

Potential Energy Surface
Point Defects
Potential energy surfaces
Point defects
point defects
potential energy
Fullerenes
configurations
Configuration
Pathway
Interfacial energy
funnels
Free energy
Energy
energy
structural stability
atomic structure
Structural Stability
lists
Sampling

Keywords

  • Energy super-basin
  • Fullerene
  • Minima Hopping
  • Point defect
  • Potential energy surface

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Coupling point defects and potential energy surface exploration. / McGuigan, Brian C.; Johnson, Harley T; Pochet, Pascal.

In: Computational Materials Science, Vol. 166, 08.2019, p. 1-8.

Research output: Contribution to journalArticle

@article{799ec84ee30d48e0b173058c62cd54ce,
title = "Coupling point defects and potential energy surface exploration",
abstract = "The free and potential energy surfaces (F/PES) of atomistic systems contain important information regarding structural stability that is crucial in the development of new materials and devices. An effective method for navigating the energy surface can help to realize new synthesis pathways, fabrication techniques, and aid in the prediction of complex atomic structures. In most physical systems, an accurate exploration of the most stable atomic configurations in the FES can be computationally prohibitive using traditional, temperature dependent Monte-Carlo and dynamics based techniques due to the large spatial rearrangements and long time scales involved. In this work, we demonstrate the role of point defect (PD) mediated processes in navigating the PES by implementing PD transformations in a conventional PES exploration technique in order to enable shortcuts in finding the global energy minimum. Using the standard minima-hopping method as a means of sampling the PES, we discuss the details of a point defect mediated Minima-Hopping (PDMH) approach. We study the necessity of incorporating classification and biasing techniques during the search, such as a funnel characterization procedure with an accompanying super-basin history list. An example of our method is demonstrated on fullerene clusters starting from known, nearby low energy configurations. The results show that our method can enable pathways toward the global minimum energy configuration where an optimized MH calculation could not. The implications of such a method are discussed along with future areas of development.",
keywords = "Energy super-basin, Fullerene, Minima Hopping, Point defect, Potential energy surface",
author = "McGuigan, {Brian C.} and Johnson, {Harley T} and Pascal Pochet",
year = "2019",
month = "8",
doi = "10.1016/j.commatsci.2019.04.044",
language = "English (US)",
volume = "166",
pages = "1--8",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

TY - JOUR

T1 - Coupling point defects and potential energy surface exploration

AU - McGuigan, Brian C.

AU - Johnson, Harley T

AU - Pochet, Pascal

PY - 2019/8

Y1 - 2019/8

N2 - The free and potential energy surfaces (F/PES) of atomistic systems contain important information regarding structural stability that is crucial in the development of new materials and devices. An effective method for navigating the energy surface can help to realize new synthesis pathways, fabrication techniques, and aid in the prediction of complex atomic structures. In most physical systems, an accurate exploration of the most stable atomic configurations in the FES can be computationally prohibitive using traditional, temperature dependent Monte-Carlo and dynamics based techniques due to the large spatial rearrangements and long time scales involved. In this work, we demonstrate the role of point defect (PD) mediated processes in navigating the PES by implementing PD transformations in a conventional PES exploration technique in order to enable shortcuts in finding the global energy minimum. Using the standard minima-hopping method as a means of sampling the PES, we discuss the details of a point defect mediated Minima-Hopping (PDMH) approach. We study the necessity of incorporating classification and biasing techniques during the search, such as a funnel characterization procedure with an accompanying super-basin history list. An example of our method is demonstrated on fullerene clusters starting from known, nearby low energy configurations. The results show that our method can enable pathways toward the global minimum energy configuration where an optimized MH calculation could not. The implications of such a method are discussed along with future areas of development.

AB - The free and potential energy surfaces (F/PES) of atomistic systems contain important information regarding structural stability that is crucial in the development of new materials and devices. An effective method for navigating the energy surface can help to realize new synthesis pathways, fabrication techniques, and aid in the prediction of complex atomic structures. In most physical systems, an accurate exploration of the most stable atomic configurations in the FES can be computationally prohibitive using traditional, temperature dependent Monte-Carlo and dynamics based techniques due to the large spatial rearrangements and long time scales involved. In this work, we demonstrate the role of point defect (PD) mediated processes in navigating the PES by implementing PD transformations in a conventional PES exploration technique in order to enable shortcuts in finding the global energy minimum. Using the standard minima-hopping method as a means of sampling the PES, we discuss the details of a point defect mediated Minima-Hopping (PDMH) approach. We study the necessity of incorporating classification and biasing techniques during the search, such as a funnel characterization procedure with an accompanying super-basin history list. An example of our method is demonstrated on fullerene clusters starting from known, nearby low energy configurations. The results show that our method can enable pathways toward the global minimum energy configuration where an optimized MH calculation could not. The implications of such a method are discussed along with future areas of development.

KW - Energy super-basin

KW - Fullerene

KW - Minima Hopping

KW - Point defect

KW - Potential energy surface

UR - http://www.scopus.com/inward/record.url?scp=85064897866&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85064897866&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2019.04.044

DO - 10.1016/j.commatsci.2019.04.044

M3 - Article

AN - SCOPUS:85064897866

VL - 166

SP - 1

EP - 8

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -