Simulation Method: Distinct Element Method Objective Molecular Dynamics Large Scale Molecular Dynamics DFT & DFTB

2013

I. Nikiforov, B. Hourahine, B. Aradi, Th. Frauenheim, and T. Dumitrica, Ewald summation on a helix: A route to self-consisent charge density-functional based tight-binding objective molecular dynamics, selective view at Ewald.pdf

E. Dontsova and T. Dumitrica, Nanomechanics of Twisted Mono- and Few-layer Graphene Nanoribbons, The Journal of Physical Chemistry Letters (under review).

I. Ostanin, R. Ballarini, D. Potyondy, and T. Dumitrica, A distinct element method for large scale simulations of carbon nanotube assemblies, Journal of the Mechanics and Physics of Solids 61, 762-782 (2013).

2012

L. Tapaszto, T. Dumitrica, S.J. Kim, P. Nemes-Incze, C. Hwang, and L.P. Biro, Breakdown of continuum mechanics for
nanometre-wavelength rippling of graphene, Nature Physics 8 739-742 (2012).

E.
Akatyeva and T. Dumitrica, Chiral Graphene Nanoribbons: Objective
Molecular Dynamics Simulations and Phase-Transition Modeling, The
Journal of Chemical Physics 23, 234702 (2012).

E.
Akatyeva, L. Kou, I. Nikiforov, Th. Frauenheim, and T. Dumitrica,
Electrically-Active Screw Dislocations in Twisted ZnO and Si Nanowires
and Nanotubes, ACS Nano 6, 10042–10049 (2012).

E. Akatyeva and T. Dumitrica, Eshelby Twist and Magic Helical Zinc Oxide Nanowires and Nanotubes, Physical Review Letters 109, 035501 (2012).

I.
Nikiforov, D.-M. Tang, X. Wei, T. Dumitrica, and D. Golberg, Nanoscale
Bending of Multilayered Boron Nitride and Graphene Ribbons: Experiment
and Objective Molecular Dynamics Calculations, Physical Review Letters 109, 025504 (2012).

D.-B. Zhang and T. Dumitrica, Role of the Effective Tensile Strain in the Electromechanical Response of Helical Graphene Nanoribbons with Open and Closed Edges, Physical Review B 85, 035445 (2012).

L.M.
Hale, D.-B. Zhang, X. Zhou, J.A. Zimmerman, N.R. Moody, T. Dumitrica,
R. Ballarini, and W.W. Gerberich, Dislocation Morphology and Nucleation
within Compressed Si Nanospheres: A Molecular Dynamics Study,
Computational Materials Science 54, 280 (2012).

2011

I. Nikiforov, D.B. Zhang, and T. Dumitrica, Screw Dislocations in <110> Silicon Nanowires: An Objective
Molecular Dynamics Study, The Journal of Physical Chemistry Letters 2, 2544 (2011).

D.B. Zhang and T. Dumitrica, Effective Tensional Strain-Driven Band-Gap Modulations in Helical Graphene
Nanoribbons, Small 7, 1023 (2011).

D.-B. Zhang, E. Akatyeva, and T. Dumitrica, Helical BN and ZnO
Nanotubes with Intrinsic Twisting: An Objective Molecular Dynamics
Study, Physical Review B 84, 115431 (2011).

D.B. Zhang, E. Akatyeva, and T. Dumitrica, Bending Ultrathin Graphene at the Margins of Continuum
Mechanics, Physical Review Letters 106, 255503 (2011).

D.
Teich, T. Lorenz, J.-O. Joswig, G. Seifert, D.-B. Zhang, and T.
Dumitrica, Structural and Electronic Properties of Helical TiS2
Nanotubes Studied with Objective Molecular Dynamics, The Journal
of Physical Chemistry C 115, 6392 (2011).

D.-B. Zhang and T. Dumitrica, The Role of Peierls-like Distortions in the Modification of Electronic Bandgaps of Graphene Nanoribbons under Uniaxial Strain, The Journal of Chemical Physics [Letter to the Editor: Note] 134, 196101 (2011).

A.
Mittal, D.-B. Zhang, C. Teresi, T. Dumitrica, and A.K. Mkhoyan, Routes
to Identification of Intrinsic Twist in Helical MoS2 Nanotubes by
Electron Diffraction and Annular Dark-Field Scanning Transmission
Electron Microscopy Imaging, Physical Review B 84, 153401 (2011).

2010

D.B. Zhang and T. Dumitrica, "Effective Strain in Helical Rippled Carbon Nanotubes: A Unifying Concept for Understanding Electromechanical Response" ACS NANO 4, 6966 (2010).

T. Anderson, E. Akatyeva, I. Nikiforov, D. Potyondy, R. Ballarini, and T. Dumitrica, Toward Distinct Element Method Simulations of Carbon Nanotube Systems, ASME Journal of Nanotechnology in Engineering and Medicine 1, 041009 (2010), and at DEM-CNT.pdf.

E. Akatyeva, J.Y. Huang, and T. Dumitrica, Edge-mediated Dislocation Processes in Carbon Nano-onions?, Physical Review Letters 105, 106102 (2010), and at nano_onion.pdf.

D.B. Zhang, T. Dumitrica, and G. Seifert, Helical Nanotube Structures of MoS2 with Intrinsic Twisting, Physical Review Letters 104, 065502 (2010), and at Mos2.pdf.

I. Nikiforov, D.B. Zhang, R.D. James, and T. Dumitrica, Wavelike Rippling in Multiwalled Carbon Nanotubes under Pure Bending, Applied Physics Letters 96, 123107 (2010), and at wave.pdf.

D.B. Zhang and T. Dumitrica, Effective Shear-Strain Driven Electromechanical Response in Helical Rippled
Carbon Nanotubes,
Physical Review B 82, 193401 (2010), and at rippling2.pdf.

2009

D.B. Zhang, R.D. James, and T. Dumitrica, Electromechanical Characterization of Carbon Nanotubes in Torsion via Symmetry-Adapted Tight-Binding Objective Molecular Dynamics, Physical Review B 80, 115418 (2009). Article may be downloaded for personal use from rippling1.pdf.

D.B. Zhang, R.D. James, and T. Dumitrica, Dislocation Onset
and
Nearely Axial Glide in Carbon Nanotubes under Torsion, Journal of Chemical Physics [Communication] 130, 071101 (2009). Article may be downloaded for
personal use from glide.pdf.

2008

M. Suri and T. Dumitrica, Efficient Sticking of Surface Passivated Si Nanospheres via Phase Transition Plasticity, Physical Review B [Rapid Communication] 78, 081405 (2008). Article may be downloaded for personal use from impact.pdf.

D.B.
Zhang and T.
Dumitrica, Elasticity of Ideal Single-Walled Carbon Nanotubes via
Symmetry-Adapted Tight-Binding Objective Modeling, Applied Physics
Letters 93, 031919 (2008). Article can be found at the AIP site
and at cnt-elastic.pdf.

D.B. Zhang, M. Hua, and T.
Dumitrica, Stability of Polycrystalline and Wurtzite Si Nanowires via Symmetry-Adapted Tight-Binding
Objective Molecular Dynamics, Journal of Chemical Physics 128, 084104 (2008). Article can be found at si-nw.pdf.

P. Valentini and T. Dumitrica, Molecular Dynamics Simulations of Nanoparticle-Surface
Collisions in Crystalline Silicon, Journal of Nano Research 1, 23 (2008), and at
impact_1.pdf

2007

T. Dumitrica and R.D. James, Objective Molecular Dynamics, Journal of the Mechanics and Physics of Solids 55, 2206-2236 (2007), and at objective_md.pdf

P. Valentini, W.W. Gerberich, and T. Dumitrica, Phase Transition Plasticity in Silicon Nanospheres, Physical Review Letters 99, 175701 (2007) and at phase-transition.pdf

P. Valentini and T. Dumitrica, Microscopic Theory for Nanoparticle-Surface Collisions in Crystalline Silicon, Physical Review B 22, 224106 (2007), and at impact-prb.pdf

A. Carlson and T. Dumitrica, Extended Tight-Binding Potential for Modeling Intertube Interactions in
Carbon Nanotubes, Nanotechnology 18, 065706 (2007), and at
graphite.pdf

2006

T. Dumitrica, M. Hua, and B.I. Yakobson, Symmetry, Time, and Temperature Dependent Strength of Carbon Nanotubes Proceedings of the National Academy of Sciences (2006), and at strength.pdf

T.
Dumitrica, M.E. Garcia, H.O. Jeschke, and B.I. Yakobson, Breathing
Coherent Phonons and Caps Fragmentation in Carbon Nanotubes Following
Ultrafast Laser Pulses, Phys. Rev. B 74, 193406 (2006) and at
bcp.pdf

2005

T. Dumitrica and B.I. Yakobson, Rate Theory of Yield in Boron Nitride Nanotubes, Physical Review B
72, 035418 (2005), and at
bn3.pdf

2004

T. Dumitrica, M. Hua, and B.I. Yakobson, Endohedral Silicon Nanotubes as Thinnest Silicide Wires, Physical Review B [Rapid Communication] 70, 241303 (2004), and at M@SINT.pdf

T. Dumitrica and B.I. Yakobson, Strain-rate and Temperature Dependent Plastic Yield in Carbon Nanotubes from Ab Initio Calculations, Applied Physics Letters 84, 2775 (2004), and at SW-TS.pdf

T.
Dumitrica, M.E Garcia, H.O. Jeschke, and B.I. Yakobson, Selective Cap
Opening in Carbon Nanotubes Driven by Laser-Induced Coherent Phonons,
Physical Review Letters 92, 117401 (2004), and at
paper_caps.pdf

2003

T. Dumitrica, T. Belytschko, and B.I. Yakobson, Bond-Breaking Bifurcation States in Carbon Nanotube Fracture, Journal of Chemical Physics [Communication] 118, 9485 (2003), and at JCPbbb.pdf

T. Dumitrica, H.F.
Bettinger,
G.E. Scuseria, and B.I. Yakobson, Thermodynamics of Yield in BN
Nanotubes, Physical Review B 68, 085412 (2003), and at bn-thermo.pdf

2002

T. Dumitrica, C.M. Landis,
and
B.
I. Yakobson, Curvature-Induced Polarization in Carbon Nanoshels,
Chemical Physics Letters 360, 182 (2002), and
at
dipole.pdf

H. F. Bettinger, T. Dumitrica,
G.
E. Scuseria, and B. I. Yakobson, Mechanically Induced Defects and Strength of BN Nanotubes,
Physical Review B [Rapid Communications] 65, 041406 (2002), and
at bnpaper.pdf

** T.
Dumitrica, S. Kodambaka, and S. Jun, Synthesis, Electromechanical
Characterization, and Applications of Graphene Nanostructures, Journal
of Nanophotonics 6, 064501 (2012). Invited review. **

D.B. Zhang and T. Dumitrica, Modulating the optical and Electronic Properties of Highly Symmetric Si Quantum Dots, Nanotechnology 20, 445401 (2009), and at Si_dot.pdf

S.G. Hao, D.B. Zhang, and T. Dumitrica, Effect of Small Shape Changes on the Optical Response of Highly Symmetric Si Quantum Dots [Rapid Communication], Physical Review B 76, 081305 (2007), and at silicon-shape.pdf

T. Dumitrica, Bismuth under Intense Laser Pulses: A Fano-like Interference Description [Viewpoint], Journal of Physics: Condensed Matter 19, 181003 (2007), and at bi.pdf

T. Dumitrica, A. Burzo, Y. Dou, and R.E. Allen, Response of Si and InSb to Ultrafast Laser Pulses, Physica Status Solidi (B) 10, 2331 (2004), and at laser-si-insb.pdf

M.E. Garcia, T. Dumitrica, and H.O. Jeschke, Laser Induced Coherent Phonons in Graphite and Carbon Nanotubes: Theory and Simulations, Applied Physics A 79, 855 (2004) and at laser-graphite-cnt.pdf

T. Dumitrica and R.E. Allen, Femtosecond-scale Response of GaAs to Ultrafast Laser Pulses,
Physical Review B [Rapid Communications] 66, 081202 (2002) and at laser-gaas.pdf

T. Dumitrica, D-.B. Zhang, M. Hua, Nanomechanics of Silicon Nanowires via Symmetry-Adapted Tight-Binding and Classical Objective Molecular Dynamics, Proceedings IMECE2008-66802, and at IMECE2008.pdf

T. Dumitrica, P. Valentini, and S. Hao, Ab Initio Calculations of Plasticity in Boron Nitride Nanotubes Proceedings of ICCES'07 (2007) and at NATO-ASI-Dumitrica.pdf

T. Dumitrica, V. Barone, M. Hua and B.I. Yakobson, Design and Relative Stability of Multicomponent Nanowires Carbon Nanotubes, NATO Science Series II 222, p. 243 (V. Popov and P. Lambin, Eds.), Springer (2006) and at NATO-ASI-Dumitrica.pdf