# Sanwu Wang PhD

Deaprtment Graduate Programs Advisor

Professor of Physics and Engineering Physics
College of Engineering & Natural Sciences
Physics and Engineering Physics Keplinger Hall 1175 918-631-3022

sanwu-wang@utulsa.edu

http://www.personal.utulsa.edu/~sanwu-wang/ (not updated since 2015)

Ph.D., University of Newcastle

Computational Materials Science

Nanoscience and Nanotechnology

Large-scale Electronic Structure Calculations and Molecular Dynamics Simulations

Biofuels

Electronic Materials

Catalytic Materials

Mechanical Materials

Classical Mechanics

Advanced Quantum Mechanics

Advanced Classical Mechanics

Electricity and Magnetism

The following may be selected publications rather than a comprehensive list.

## Journal Articles

Shi-Yu Liu, Yang Meng, Shiyang Liu, De-Jun Li, Yaping Li, Yingdi Liu, Yaogen Shen, and Sanwu Wang, "Compositional phase diagram and microscopic mechanism of Ba1-xCaxZryTi1-yO3 relaxor ferroelectrics," Physical Chemistry Chemical Physics 19, 22190 (2017).

Y. Liu, H. Dang, Y. Li, P. Charoensuppanimitb, S.A. Mohammad, K.A.M. Gasem, S. Wang, "Sequestration of carbon dioxide in coal: Energetics and bonding from first-principles calculations," Computational Materials Science 133, 145 (2017).

S. Xue, Y. Liu, Y. Li, D. Teeters, D.W. Crunkleton, S. Wang, "Diffusion of lithium ions in amorphous and crystalline poly(ethylene oxide)3:LiCF3SO3 polymer electrolytes," Electrochimica Acta 235, 122 (2017).

S.-Y. Liu, Y. Meng, S. Liu, D.-J. Li, Y. Li, Y. Liu, Y. Shen, S. Wang, "Phase stability, electronic structures, and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKxBiO3 perovskites," Journal of the American Ceramic Society 100, 1221 (2017).

Y. Li, Z. Liu, S. Crossly, F.C. Jentoft, S. Wang, "Hydrogenation of o-cresol on platinum catalyst: Catalytic experiments and first-principles calculations," Applied Surface Science 393, 212 (2017).

Sha Xue, Yingdi Liu, Hongli Dang, Yaping Li, Daniel W. Crunkleton, Dale Teeters, and Sanwu Wang, “Ab Initio Calculations of the Atomic and Electronic Structure of Crystalline PEO:LiCF3SO3 Electrolytes,” Computational Materials Science 112 (2016) 170-174.

S.-Y. Liu, E. Zhang, S. Liu, D.-J. Li, Y. Li, Y. Liu, W. Xue, Y. Shen, S. Wang, "Composition- and pressure-induced relaxor ferroelectrics: First-principles calculations, multiphase model, and Landau-Devonshire theory," Journal of the American Ceramic Society 99, 3336 (2016).

S.-Y. Liu, S. Liu, D. Li, S. Wang, J. Guo, Y.G. Shen, "Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces," Journal of Chemical Physics 142, 064705 (2015).

S. Wang, Y.D. Liu, M.R. Halfmoon, H.L. Dang, C.A. Rittenhouse, X. Liu, D. Shields, W.H. Xue, "Modeling and simulations of interface properties with first-principles electronic structure computations," Mathematical Methods in the Applied Sciences 38, 4495 (2015).

J. Guo, Z.J. Liu, S. Wang, Y.G. Shen, "Enhancement of thermal stability by microstructural refinement in nanocomposite materials," Scripta Materialia 87, 33 (2014).

S.-Y. Liu, S. Liu, D.-J. Li, Y. Shen, H. Dang, Y. Liu, W. Xue, S. Wang, "Structure, phase transition, and electronic properties of K1-xNaxNbO3 solid solutions from first-principles theory," Journal of American Ceramic Society 97, 4019 (2014).

H.L. Dang, Y.D. Liu, W.H. Xue, R. Anderson, C.R. Sewell, S. Xue, D.W. Crunkleton, Y.G. Shen, S. Wang, "Phase transformations of nano-sized cubic boron nitride to white graphene and white graphite," Applied Physics Letters 104, 093104 (2014).

Xue, Sha et al. “Ab Initio Calculations of the Atomic and Electronic Structure of Crystalline PEO3:LiCF3SO3 Electrolytes.”

*Bulletin of the American Physical Society*59 (2014): n. pag. Print.

S. Wang, H.L. Dang, W.H. Xue, D. Shields, X. Liu, F.C. Jentoft, D.E. Resasco, "Ab initio molecular dynamics simulations of furfural at the liquid-solid interface," International Journal of Mathematical, Computational, Natural and Physical Engineering 7, 661 (2013).

J. Guo, Z.J. Liu, S. Wang, Y.G. Shen, "Grain refining effect of energy competition and amorphous phase in nanocomposite materials," Scripta Materialia 69, 662 (2013).

S.-Y. Liu, J.-X. Shang, F.-H. Wang, S. Liu, Y. Zhang, D. Li, D. Shields, W. Xue, Y. Liu, H. Dang, S. Wang, "Oxidation of the two-phase Nb/Nb5Si3 composite: The role of energetics, thermodynamics, segregation, and interfaces," Journal of Chemical Physics 138, 014708 (2013).

S.-Y. Liu, S. Liu, D.-J. Li, H. Dang, Y. Liu, S. Xue, W. Xue, S. Wang, "Bonding, stability, and electronic properties of the BC3 honeycomb monolayer structure on NbB2(0001)," Physical Review B 88, 115434 (2013).

S.-Y. Liu, S. Liu, D. Li, T.M. Drwenski, W. Xue, H. Dang, and S. Wang, "Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics," Physical Chemistry Chemical Physics 14, 11160 (2012).

T. Juwono, P.A. Rikvold, I.A. Hamad, S. Wang, "Parameter estimation for a lattice-gas model of Br and Cl electrosorption on Ag(100)," Journal of Electroanalytical Chemistry 662, 130 (2011).

N. Qin, S.-Y. Liu, Z. Li, H. Zhao, S. Wang, "First-principles studies for the stability of graphene-like boron layer on CrB2(0001) and MoB2(0001)," Journal of Physics: Condensed Matter 23, 225501 (2011).

Y. Liu, M.R. Halfmoon, C.A. Rittenhouse, S. Wang, "Passivation effects of fluorine and hydrogen at the SiC-SiO2 interface," Applied Physics Letters 97, 242111 (2010).

H.L. Dang, R. Gudipati, Y. Liu, Y. Li, Y.D. Liu, H.L. Peterson, M.F. Chisholm, T. Biggerstaff, G. Duscher, S. Wang, "Carbon clusters as possible defects in the SiC-SiO2 interface," Journal of Computational and Theoretical Nanoscience 6, 1305 (2009).

J. Rozen, S. Dhar, S.K. Dixit, V.V. Afanas’ev, F.O. Roberts, H.L. Dang, S. Wang, S.T. Pantelides, J.R. Willimas, L.C. Feldman, "Increase in oxide hole trap density associated with nitrogen incorporation at the SiO2/SiC interface," Journal of Applied Physics 103, 124513 (2008).

S. Wang, S. Dhar, S.-R. Wang, A. Franceschetti, A.C. Ahyi, J.R. Williams, L.C. Feldman, S.T. Pantelides, "Bonding at the SiC-SiO2 interface and the effects of nitrogen and hydrogen," Physical Review Letters 98, 026101 (2007).

S. Wang, R. Gudipati, A.S. Rao, T.J. Bostelmann, Y.G. Shen, "First-principles calculations for the elastic properties of nanostructured superhard TiN/SixNy superlattices," Applied Physics Letters 91, 081916 (2007).

H.F. Ma, Z.H. Qin, M.C. Xu, D.X. Shi, H.-J. Gao, S. Wang, S.T. Pantelides, "Formation and evolution of a self-organized hierarchy of Ge nanostructures on Si(111)-(7X7): STM observations and first-principles calculations," Physical Review B 75, 165403 (2007).

A.Y. Borisevich, S. Wang, S.N. Rashkeev, M. Glazoff, S.J. Pennycook, S.T. Pantelides, "Dual nanoparticle/substrate control of catalytic dehydrogenation," Advanced Materials 19, 2129 (2007).

Z.H. Qin, D.X. Shi, H.F. Ma, H.-J. Gao, A.S. Rao, S. Wang, S.T. Pantelides, "STM observation and first-principles determination of Ge nanoscale structures on Si(111)," Physical Review B 75, 085313 (2007)

J. Rozen, S. Dhar, S.T. Pantelides, L.C. Feldman, S. Wang, J.R. Willimas, V.V. Afanas’ev, "Suppression of interface state generation upon electron injection in nitrided oxides grown on 4H-SiC," Applied Physics Letters 91, 153503 (2007).

D.M. Fleetwood, M.P. Rodgers, L. Tsetseris, X.J. Zhou, I. Batyrev, S. Wang, R.D. Schrimpf, S.T. Pantelides, "Effects of device aging on microelectronics: Radiation response and reliability," Microelectronics Reliability 47, 1075 (2007).

S.K. Dixit, S. Dhar, J. Rozen, S. Wang, R.D. Schrimpf, D.M. Fleetwood, S.T. Pantelides, J.R. Williams, L.C. Feldman, "Total dose radiation response of nitrided and non-nitrided SiO2/4H-SiC MOS capacitors," IEEE Transactions on Nuclear Sciences 53, 3687 (2006).

L. Tsetseris, S. Wang, S.T. Pantelides, "Thermal donor formation processes in silicon and the catalytic role of hydrogen," Applied Physics Letters 88, 051916 (2006).

Y.L. Wang, H.-J. Gao, H.M. Guo, S. Wang, S.T. Pantelides, "Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-7X7," Physical Review Letters 94, 106101 (2005).

M.P. Rodgers, D.M. Fleetwood, R.D. Schrimpf, I.G. Batyrev, S. Wang, S.T. Pantelides, "The effects of aging on MOS irradiation and annealing response," IEEE Transactions on Nuclear Science 52, 2642 (2005).

S. Wang, A.Y. Borisevich, S.N. Rashkeev, M.V. Glazoff, K. Sohlberg, S.J. Pennycook, S.T. Pantelides, "Dopants adsorbed as single atoms prevent degradation of catalysts," Nature Materials 3, 143 (2004). Erratum: Nature Materials 3, 274 (2004).

S. Wang, Y.Z. Cao, P.A. Rikvold, "First-principles calculations for the adsorption of water molecules on the Cu(100) surface," Physical Review B 70, 205410 (2004). Erratum: Physical Review B 73, 089901(E) (2006).

S. Wang, S.J. Mitchell, P.A. Rikvold, "Ab initio Monte Carlo simulations for nanoscopic lithium systems at different temperatures," Computational Materials Science 29, 145 (2004).

S. Wang, P.A. Rikvold, Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2X2) structure, Physical Review B 65, 083215 (2002).

S.J. Mitchell, S. Wang, P.A. Rikvold, "Halide adsorption on single-crystal silver substrates: dynamical simulations and ab initio density functional theory," Faraday Discussions 121, 53 (2002).

S. Wang, M. Di Ventra, S.-G. Kim, S.T. Pantelides, "Atomic-scale dynamics of the formation and dissolution of carbon clusters in SiO2," Physical Review Letters 86, 5946 (2001).

S. Wang, M.W. Radny, P.V. Smith, "First-principles electronic structure studies for the cluster modeled Si(111) chemisorption system," Journal of Chemical Physics 114, 436 (2001).

S. Wang, "Generalization of the Thomas-Reiche-Kuhn and the Bethe sum rules," Physical Review A 60, 262 (1999).

S. Wang, M.W. Radny, P.V. Smith, "Mechanisms for stability of Al and B adatoms on the Si(111)-rt3Xrt3R30-degrees surface," Physical Review B 59, 1594 (1999).

S. Wang, M.W. Radny, P.V. Smith, Ab initio HF/DFT studies of the chemisorption of hydrogen on the cluster simulated Si(111)-rt3Xrt3R30-Al and -Ga surfaces," Surface Science 396, 40 (1998).

S. Wang, M.W. Radny, P.V. Smith, "Hydrogen chemisorption on the Si(111)-rt3Xrt3R30-Al, -Ga, and -B surfaces: an ab initio HF/DFT molecular orbital modelling using atomic clusters," Computational Materials Science 10, 99 (1998).

S. Wang, M.W. Radny, P.V. Smith, "Segregation of boron on the cluster modeled Si(111)-rt3Xrt3R30-B hydrogenated surface," Physical Review B 56, 3575 (1997).

S. Wang, M.W. Radny, P.V. Smith, "Ab initio cluster calculations of the chemisorption of hydrogen on the Si(111)-rt3Xrt3R30-B surface," Surface Science 394, 235 (1997).

S. Wang, M.W. Radny, P.V. Smith, "Boron, hydrogen and silicon adatoms on the Si(111) surface: an ab initio Hartree-Fock/density functional cluster study," Journal of Physics: Condensed Matter 9, 4535 (1997).

## Book Chapter

S.J. Mitchell, S. Wang, P.A. Rikvold, G. Brown, "First-principles parameter estimation for dynamical Monte Carlo of a lattice-gas model," in Computer Simulation Studies in Condensed Matter Physics XIV, edited by D.P. Landau, S.P. Lewis, and H.B. Schüttler (Springer, Berlin, 2001).

## Conference Proceedings

J. Rozen, S. Dhar, S. Wang, V.V. Afanas’ev, S.T. Pantelides, J.R. Willimas, L.C. Feldman, "Impact of nitridation on negative and positive charge buildup in SiC gate oxides," Materials Science Forum 600-603, 803 (2009).

T.L. Biggerstaff, R.D. McClellan, A. Lelis, T. Zheleva, S. Haney, A. Agarwal, W. Windl, S. Wang, G. Duscher, "Characterization of the origin of band states in the SiC/SiO2 interface," in Semiconductor Device Research Symposium, 2007 International (ISBN: 978-1-4244-1892-3) (2007).

S.T. Pantelides, S. Wang, A. Franceschetti, R. Buczko, M. Di Ventra, S.N. Rashkeev, L. Tsetseris, M.H. Evans, I.G. Batyrev, L.C. Feldman, S. Dhar, K. McDonald, R.A. Weller, R.D. Schrimpf, D.M. Fleetwood, X.J. Zhou, J.R. Williams, C.C. Tin, G.Y. Chung, T. Isaacs-Smith, S.R. Wang, S.J. Pennycook, G. Duscher, K. Van Benthem, L.M. Porter, "Si/SiO2 and SiC/SiO2 Interfaces for MOSFETs – Challenges and Advances," Materials Science Forum 527-529, 935 (2006).

A.Y. Borisevich, A.R. Lupini, S.N. Rashkeev, S. Wang, G.M. Veith, N.J. Dudney, S.T. Pantelides, S.J. Pennycook, "Aberration-corrected STEM for understanding of the catalytic mechanisms and development of new catalysis," Microscopy and Microanalysis 11, Supplement S02, 218 (2005).

A.Y. Borisevich, S. Wang, S.N. Rashkeev, S.T. Pantelides, K. Sohlberg, S.J. Pennycook, "Single-atom sensitivity for solving catalysis problems," Microscopy and Microanalysis 10, S02, 460 (2004).

S.T. Pantelides, R. Buczko, M. Di Ventra, S. Wang, S.-G. Kim, S.J. Pennycook, G. Duscher, L.C. Feldman, K. McDonald, R.K. Chanana, R.A. Weller, J.R. Williams, G.Y. Chung, C.C. Tin, T. Isaaxs-Smith, "Bonding, defects, and defect dynamics in the SiC-SiO2 system," Materials Research Society Symposium Proceedings Vol. 640, edited by A.K. Agarwal, J.A. Cooper, Jr., E. Janzen, M. Skowronski (Materials Research Society, Warrendale, Pennsylvania, 2001).

Sigma Xi, the Scientific Research Society

Overseas Chinese Physics Association

PHYS 4033 Quantum Mechanics I

PHYS 4043 Quantum Mechanics II

PHYS 4982 Senior Thesis

PHYS 5043 Advanced Quantum Mechanics

PHYS 9985 Research and Dissertation