Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials
Abstract
A new empirical variable charge potential has been developed for AlN within the third-generation charge optimized many-body (COMB3) potential framework. We report the potential is able to reproduce the fundamental physical properties of AlN, including cohesive energy, elastic constants, defect formation energies, surface energies and phonon properties of AlN obtained from experiments and first-principles calculations. The thermodynamic properties of the Al(1 1 1)-AlN and Al2O3(0 0 0 1)-AlN interfaces and the tensile response of AlN nanowires and nanotubes are investigated in classical molecular dynamical (MD) simulations using this COMB3 potential. The results demonstrate that the potential is well suited to model heterogeneous materials in the Al–O–N system. Most importantly, the fully transferrable potential parameters can be seamlessly coupled with existing COMB3 parameters of other elements to enable MD simulations for an even wider range of heterogeneous materials systems.
- Authors:
-
- Univ. of Florida, Gainesville, FL (United States)
- Univ. of Florida, Gainesville, FL (United States); Pennsylvania State Univ., University Park, PA (United States)
- Cornell Univ., Ithaca, NY (United States)
- Univ. of Florida, Gainesville, FL (United States); Missouri Univ. of Science and Technology, Rolla, MO (United States)
- Univ. of Florida, Gainesville, FL (United States); Cornell Univ., Ithaca, NY (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Atomic-Level Catalyst Design (CALCD)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); US Army Research Office (ARO); National Science Foundation (NSF)
- OSTI Identifier:
- 1369702
- Alternate Identifier(s):
- OSTI ID: 1425260
- Grant/Contract Number:
- SC0001058; W911NF-12-1-0153; DMR-1005779
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 113; Journal Issue: C; Related Information: CALCD partners with Louisiana State University (lead); Clemson University; University of Florida; Georgia Institute of Technology; Grambling State University; Oak Ridge National Laboratory; Ohio State University; Pennsylvania State; Texas A&M University; Vienna University of Technology, Austria; University of Utrecht, Netherlands; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Aluminum nitride; COMB3; Nanowires; Nanotubes; Interface
Citation Formats
Choudhary, Kamal, Liang, Tao, Mathew, Kiran, Revard, Benjamin, Chernatynskiy, Aleksandr, Phillpot, Simon R., Hennig, Richard G., and Sinnott, Susan B. Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials. United States: N. p., 2015.
Web. doi:10.1016/j.commatsci.2015.11.025.
Choudhary, Kamal, Liang, Tao, Mathew, Kiran, Revard, Benjamin, Chernatynskiy, Aleksandr, Phillpot, Simon R., Hennig, Richard G., & Sinnott, Susan B. Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials. United States. https://doi.org/10.1016/j.commatsci.2015.11.025
Choudhary, Kamal, Liang, Tao, Mathew, Kiran, Revard, Benjamin, Chernatynskiy, Aleksandr, Phillpot, Simon R., Hennig, Richard G., and Sinnott, Susan B. Mon .
"Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials". United States. https://doi.org/10.1016/j.commatsci.2015.11.025. https://www.osti.gov/servlets/purl/1369702.
@article{osti_1369702,
title = {Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials},
author = {Choudhary, Kamal and Liang, Tao and Mathew, Kiran and Revard, Benjamin and Chernatynskiy, Aleksandr and Phillpot, Simon R. and Hennig, Richard G. and Sinnott, Susan B.},
abstractNote = {A new empirical variable charge potential has been developed for AlN within the third-generation charge optimized many-body (COMB3) potential framework. We report the potential is able to reproduce the fundamental physical properties of AlN, including cohesive energy, elastic constants, defect formation energies, surface energies and phonon properties of AlN obtained from experiments and first-principles calculations. The thermodynamic properties of the Al(1 1 1)-AlN (101¯0) and Al2O3(0 0 0 1)-AlN (101¯0) interfaces and the tensile response of AlN nanowires and nanotubes are investigated in classical molecular dynamical (MD) simulations using this COMB3 potential. The results demonstrate that the potential is well suited to model heterogeneous materials in the Al–O–N system. Most importantly, the fully transferrable potential parameters can be seamlessly coupled with existing COMB3 parameters of other elements to enable MD simulations for an even wider range of heterogeneous materials systems.},
doi = {10.1016/j.commatsci.2015.11.025},
journal = {Computational Materials Science},
number = C,
volume = 113,
place = {United States},
year = {Mon Dec 07 00:00:00 EST 2015},
month = {Mon Dec 07 00:00:00 EST 2015}
}
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Works referenced in this record:
Elastic moduli of faceted aluminum nitride nanotubes measured by contact resonance atomic force microscopy
journal, December 2008
- Stan, G.; Ciobanu, C. V.; Thayer, T. P.
- Nanotechnology, Vol. 20, Issue 3
Polarized and diameter-dependent Raman scattering from individual aluminum nitride nanowires: The antenna and cavity effects
journal, September 2012
- Hsu, Hsu-Cheng; Hsu, Geng-Ming; Lai, Yu-shiung
- Applied Physics Letters, Vol. 101, Issue 12
Buffer-facilitated epitaxial growth of AlN on Al2O3(0001) at room temperature
journal, September 2002
- Lin, Yan-Ru; Wu, Shinn-Tyan
- Surface Science, Vol. 516, Issue 3
TEM observation of liquid-phase bonded aluminum–silicon/aluminum nitride hetero interface
journal, November 2010
- Montesa, Christine Marie; Shibata, Naoya; Tohei, Tetsuya
- Journal of Materials Science, Vol. 46, Issue 12
Atomic structure of AlN/Al2O3 interfaces fabricated by pulsed-laser deposition
journal, April 2006
- Tokumoto, Y.; Sato, Y.; Yamamoto, T.
- Journal of Materials Science, Vol. 41, Issue 9
GaN, AlN, and InN: A review
journal, July 1992
- Strite, S.
- Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 10, Issue 4
High quality epitaxial aluminum nitride layers on sapphire by pulsed laser deposition
journal, September 1995
- Vispute, R. D.; Wu, Hong; Narayan, J.
- Applied Physics Letters, Vol. 67, Issue 11
Thermal stability of Al–O–N PVD diffusion barriers
journal, October 1998
- Cremer, R.; Witthaut, M.; Reichert, K.
- Surface and Coatings Technology, Vol. 108-109
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research
journal, September 2006
- Hafner, Jürgen; Wolverton, Christopher; Ceder, Gerbrand
- MRS Bulletin, Vol. 31, Issue 9
Computational materials design: A perspective for atomistic approaches
journal, October 1994
- Wimmer, Erich
- Journal of Computer-Aided Materials Design, Vol. 1, Issue 3
Energetics of AlN thin films on the Al2O3(0001) surface
journal, August 1998
- Di Felice, R.; Northrup, J. E.
- Applied Physics Letters, Vol. 73, Issue 7
Ab initio tensile testing simulation of aluminum and aluminum nitride ceramics based on density functional theory
journal, November 1999
- Ogata, Shigenobu; Kitagawa, Hiroshi
- Computational Materials Science, Vol. 15, Issue 4
Computational studies on hydrogen storage in aluminum nitride nanowires/tubes
journal, May 2009
- Li, Yafei; Zhou, Zhen; Shen, Panwen
- Nanotechnology, Vol. 20, Issue 21
A Tersoff-based interatomic potential for wurtzite AlN: A Tersoff-based interatomic potential for wurtzite AlN
journal, June 2011
- Tungare, Mihir; Shi, Yunfeng; Tripathi, Neeraj
- physica status solidi (a), Vol. 208, Issue 7
Molecular Dynamics Study of Zinc-Blende GaN, AIN and InN
journal, March 2000
- Benkabou, F.; Aourag, H.; Becker, Pierre J.
- Molecular Simulation, Vol. 23, Issue 4-5
Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors
journal, March 2007
- Powell, D.; Migliorato, M. A.; Cullis, A. G.
- Physical Review B, Vol. 75, Issue 11
Interatomic potential calculations of III(Al, In)–N planar defects with a III-species environment approach
journal, June 2008
- Kioseoglou, J.; Komninou, Ph.; Karakostas, Th.
- physica status solidi (b), Vol. 245, Issue 6
Atomistic study of III-nitride nanotubes
journal, November 2004
- Kang, Jeong Won; Hwang, Ho Jung
- Computational Materials Science, Vol. 31, Issue 3-4
Interaction potential for aluminum nitride: A molecular dynamics study of mechanical and thermal properties of crystalline and amorphous aluminum nitride
journal, February 2011
- Vashishta, Priya; Kalia, Rajiv K.; Nakano, Aiichiro
- Journal of Applied Physics, Vol. 109, Issue 3
Erratum: Atomistic simulations of copper oxidation and Cu/Cu O interfaces using charge-optimized many-body potentials [Phys. Rev. B 84 , 125308 (2011)]
journal, May 2012
- Devine, Bryce; Shan, Tzu-Ray; Cheng, Yu-Ting
- Physical Review B, Vol. 85, Issue 19
Charge-optimized many-body (COMB) potential for zirconium
journal, October 2013
- Noordhoek, Mark J.; Liang, Tao; Lu, Zizhe
- Journal of Nuclear Materials, Vol. 441, Issue 1-3
Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials
journal, September 2014
- Noordhoek, Mark J.; Liang, Tao; Chiang, Tsu-Wu
- Journal of Nuclear Materials, Vol. 452, Issue 1-3
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
journal, September 2013
- Liang, Tao; Shan, Tzu-Ray; Cheng, Yu-Ting
- Materials Science and Engineering: R: Reports, Vol. 74, Issue 9
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Fitting empirical potentials: Challenges and methodologies
journal, December 2013
- Martinez, Jackelyn A.; Yilmaz, Dundar E.; Liang, Tao
- Current Opinion in Solid State and Materials Science, Vol. 17, Issue 6
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory
journal, July 2001
- Zoroddu, Agostino; Bernardini, Fabio; Ruggerone, Paolo
- Physical Review B, Vol. 64, Issue 4
Electronic structure and properties of AlN
journal, March 1994
- Ruiz, Eliseo; Alvarez, Santiago; Alemany, Pere
- Physical Review B, Vol. 49, Issue 11
An ab initio study of structural properties and single vacancy defects in Wurtzite AlN
journal, March 2004
- Hung, Andrew; Russo, Salvy P.; McCulloch, Dougal G.
- The Journal of Chemical Physics, Vol. 120, Issue 10
Surface energies of AlN allotropes from first principles
journal, November 2012
- Holec, David; Mayrhofer, Paul H.
- Scripta Materialia, Vol. 67, Issue 9
First principles calculation of polarization induced interfacial charges in GaN/AlN heterostructures
journal, June 2011
- Mishra, Rohan; Restrepo, Oscar D.; Rajan, Siddharth
- Applied Physics Letters, Vol. 98, Issue 23
Structures, phase stabilities, and electrical potentials of Li-Si battery anode materials
journal, May 2013
- Tipton, William W.; Bealing, Clive R.; Mathew, Kiran
- Physical Review B, Vol. 87, Issue 18
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
journal, January 2015
- Islam, Md Mahbubul; Ostadhossein, Alireza; Borodin, Oleg
- Physical Chemistry Chemical Physics, Vol. 17, Issue 5
Phonons in Wurtzite Aluminum Nitride
journal, September 1999
- Schwoerer-B�hning, M.; Macrander, A. T.; Pabst, M.
- physica status solidi (b), Vol. 215, Issue 1
Phonon excitations and related thermal properties of aluminum nitride
journal, May 1998
- Nipko, J. C.; Loong, C. -K.
- Physical Review B, Vol. 57, Issue 17
Phonon Transport Simulator (PhonTS)
journal, July 2015
- Chernatynskiy, Aleksandr; Phillpot, Simon R.
- Computer Physics Communications, Vol. 192
Elaboration and characterization of a metal matrix composite: Al/AlN
journal, January 1997
- Couturier, R.; Ducret, D.; Merle, P.
- Journal of the European Ceramic Society, Vol. 17, Issue 15-16
Lattice match: An application to heteroepitaxy
journal, January 1984
- Zur, A.; McGill, T. C.
- Journal of Applied Physics, Vol. 55, Issue 2
Abnormal stress drop at the yield point of aluminum nanowires: A molecular dynamics study
journal, April 2011
- Pastor-Abia, L.; Caturla, M. J.; SanFabián, E.
- Physical Review B, Vol. 83, Issue 16
Molecular dynamics investigation of the mechanical properties of gallium nitride nanotubes under tension and fatigue
journal, November 2004
- Jeng, Yeau-Ren; Tsai, Ping-Chi; Fang, Te-Hua
- Nanotechnology, Vol. 15, Issue 12
Numerical Investigations into the Tensile Behavior of TiO 2 Nanowires: Structural Deformation, Mechanical Properties, and Size Effects
journal, February 2009
- Dai, L.; Sow, C. H.; Lim, C. T.
- Nano Letters, Vol. 9, Issue 2
Works referencing / citing this record:
A charge optimized many-body potential for iron/iron-fluoride systems
journal, January 2019
- Tangarife, E.; Romero, A. H.; Mejía-López, J.
- Physical Chemistry Chemical Physics, Vol. 21, Issue 36
Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases
journal, March 2016
- Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand
- APL Materials, Vol. 4, Issue 5
High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields
journal, September 2018
- Choudhary, Kamal; Biacchi, Adam J.; Ghosh, Supriyo
- Journal of Physics: Condensed Matter, Vol. 30, Issue 39
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
journal, January 2017
- Choudhary, Kamal; Congo, Faical Yannick P.; Liang, Tao
- Scientific Data, Vol. 4, Issue 1
Machine learning with force-field inspired descriptors for materials: fast screening and mapping energy landscape
text, January 2018
- Choudhary, Kamal; DeCost, Brian; Tavazza, Francesca
- arXiv