A reactive force-field for Zirconium and Hafnium Di-Boride

Afif Gouissem, Wu Fan, Adri Van Duin, Pradeep Sharma

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework - thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.

Original languageEnglish (US)
Pages (from-to)171-177
Number of pages7
JournalComputational Materials Science
Volume70
DOIs
StatePublished - Feb 18 2013

Fingerprint

Hafnium
Boron Compounds
Interatomic Potential
borides
Borides
hafnium
Force Field
Zirconium
field theory (physics)
high temperature environments
Atomistic Simulation
Crystal Structure
Creep
Finite Temperature
Chemical Reaction
Oxidation
Chemical reactions
chemical reactions
Damage
simulation

All Science Journal Classification (ASJC) codes

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

Cite this

Gouissem, Afif ; Fan, Wu ; Van Duin, Adri ; Sharma, Pradeep. / A reactive force-field for Zirconium and Hafnium Di-Boride. In: Computational Materials Science. 2013 ; Vol. 70. pp. 171-177.
@article{b8b2db47b6144dbfbc081adf6bdf62f0,
title = "A reactive force-field for Zirconium and Hafnium Di-Boride",
abstract = "Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework - thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.",
author = "Afif Gouissem and Wu Fan and {Van Duin}, Adri and Pradeep Sharma",
year = "2013",
month = "2",
day = "18",
doi = "10.1016/j.commatsci.2012.12.038",
language = "English (US)",
volume = "70",
pages = "171--177",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

A reactive force-field for Zirconium and Hafnium Di-Boride. / Gouissem, Afif; Fan, Wu; Van Duin, Adri; Sharma, Pradeep.

In: Computational Materials Science, Vol. 70, 18.02.2013, p. 171-177.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A reactive force-field for Zirconium and Hafnium Di-Boride

AU - Gouissem, Afif

AU - Fan, Wu

AU - Van Duin, Adri

AU - Sharma, Pradeep

PY - 2013/2/18

Y1 - 2013/2/18

N2 - Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework - thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.

AB - Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework - thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.

UR - http://www.scopus.com/inward/record.url?scp=84873681065&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84873681065&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2012.12.038

DO - 10.1016/j.commatsci.2012.12.038

M3 - Article

AN - SCOPUS:84873681065

VL - 70

SP - 171

EP - 177

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -