Molecular dynamics simulations, quantum mechanics simulations, and quantum molecular dynamics simulations; force field and methodology development. Some specific subject areas include:
- Deformation and failure mechanism of superhard ceramics; strategy to improve their mechanical properties, and microstructural effects
- ReaxFF (reactive Force Field): detonation and sensitivity of energetic materials, brittle failure of ceramics
- Bulk metallic glasses: forming ability, cavitation, and structural characterization
- Extended solid: structure prediction and property characterization
- Deformation and damage of metals, and polymers under extreme loading conditions, and microstructural effects
- Surface chemistry: diamond and gallium nitride thin film growth
- Phase transitions and kinetics, e.g., melting and crystallization
- Radiation damage; glass densification
- Haber-Bosch process: Reaction mechanism on Fe surface
- Q. An, K.M. Reddy, K.Y. Xie, K.J. Hemker and W.A. Goddard III, New Ground-State Crystal Structure of Elemental Boron, Physical Review Letters, 117, 085501, 2016
Q. An, J. Qian, R.R. Nielsen, L. Sementa, G. Barcaro, F.R. Negreiros, A. Fortunelli and W.A. Goddard III, The Quantum Mechanics Derived Atomistic Mechanism underlying the Acceleration of Catalytic CO Oxidation on Pt(110) by Surface Acoustic Waves, Journal of Materials Chemistry A, 4, 12036-12045, 2016.
- Q. An, K. Samwer, M.D. Demetriou, M.C. Floyd, D.O. Duggins, W.L. Johnson and W.A.Goddard III, How the Toughness in Metallic Glasses Depends on Topological and Chemical Heterogeneity, Proc. Natl. Acad. Sci. USA, 113, 7053-7058, 2016.
- Q. An, K.M. Reddy, H.F. Dong, M.W. Chen, A.R. Oganov and W.A. Goddard III, Nanotwinned Boron Suboxide (B6O): New Ground State of B6O, Nano Letters, 16, 4236-4242, 2016
- Q. An, K.M. Reddy, J. Qian, K.J. Hemker, M.W. Chen, and W.A. Goddard III, Nucleation of Amorphous Shear Bands at Nanotwins in Boron Suboxide (B6O), Nature Communications, 7, 11001, 2016.
- K.Y. Xie, Q. An, M.F. Toksoy, J.W. McCauley, R.A. Haber, W.A. Goddard III and K.J. Hemker, Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide, Physical Review Letters, 115, 175501, 2015.
- G.D. Li+, Q. An+, W.J. Li, W.A. Goddard III, P.C. Zhai, Q.J. Zhang and G.J. Snyder, Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb3, Chemistry of Materials, 27, 6329-6336, 2015.
- Q. An and W.A. Goddard III, Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility, Physical Review Letters, 115, 105501, 2015.
- D.Z. Chen, C.Y. Shi+, Q. An+, Q.S. Zeng, W.L. Mao, W.A. Goddard III and J.R. Greer, Fractal Atomic-Level Percolation in Metallic Glasses, Science, 349, 1306-1310, 2015.
- Q. An, T. Cheng, W.A. Goddard III and S.V. Zybin, Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate) Single Crystal: From Large-Scale Molecular-Dynamics Simulations, Journal of Physical Chemistry C, 119, 2196-2207, 2015.
- Q. An, W.G. Liu, W.A. Goddard III, T. Cheng, S.V. Zybin and H. Xiao, Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate Crystal from
Quantum Mechanics, Journal of Physical Chemistry C, 118, 27175-27181, 2014.
- Q. An, W.A. Goddard III and T. Cheng, Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide, Physical Review Letters, 113, 095501, 2014.
- Q. An, M. J. Cheng, W.A. Goddard III and A. Jaramillo-Botero, CCl Radicals as Carbon Source for Diamond Thin Film Deposition, Journal of Physical Chemistry Letter, 5, 481-484,2014.
- D.Z. Chen, D. Jang, K.M. Guan, Q. An, W.A. Goddard III and J.R. Greer, Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent, Nano Letter, 13, 4462-4468, 2013.
- H. Xiao, Q. An, W.A. Goddard III, W.G. Liu, and S.V. Zybin, Formation of the -N(NO)N(NO)- Polymer at High Pressure and Stabilization at Ambient Conditions, Proc. Natl. Acad. Sci. USA, 110, 5321-5325, 2013.
- A. Jaramillo-Botero, Q. An, M.J. Cheng, W.A. Goddard III, L.W. Beegle and R. Hodyss, Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere
on NASA's Cassini Spectrometer from Reactive Dynamics Simulation, Physical Review Letters, 109, 213201, 2012.
- Q. An, S.V. Zybin, W.A. Goddard III, A. Jaramillo-Botero, M. Blanco and S.N. Luo, Elucidation of the Dynamics for Hot Spot Initiation at nonuniform interfaces of Highly Shocked Materials, Physical Review B, 84, 220101(R), 2011.
- Q. An, G. Garrett, K. Samwer, Y. Liu, S.V. Zybin, S.N. Luo, M.D. Demetriou, W.L. Johnson, and W.A. Goddard III, Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure, Journal of Physical Chemistry Letters, 2, 1320-1323, 2011.
- Q. An, S.N. Luo, L.B. Han, L.Q. Zheng, and O. Tschauner, High Pressure Melting of Cu under Hydrostatic and Shock Wave Loading, Journal of Physics: Condensed Matter, 20, 095220-1-8, 2008.