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 language | English (US) |
|---|---|
| Pages (from-to) | 171-177 |
| Number of pages | 7 |
| Journal | Computational Materials Science |
| Volume | 70 |
| DOIs | |
| State | Published - Feb 18 2013 |
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All Science Journal Classification (ASJC) codes
- Computer Science(all)
- Chemistry(all)
- Materials Science(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- Computational Mathematics
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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 journal › Article
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 -