__Google Scholar Citations__**Peer-reviewed journal articles**

49.

**F.A. Zhao**, H.Xiao,

**X.M. Bai**, Z. Liu, X.Zu, “Thermal-mechanical properties and electronic structures of Nd-doped Gd2Zr2O7 from first-principles calculations”,

*53, 16423-16438 (2018).*

__Journal of Materials Science__48.

**Y.X. Zhang**, D. Schwen,

**X.M. Bai**, "Effects of Solute-SIA Binding Energy on Defect Production Behaviors in Fe-based alloys",

*509, 124-133 (2018).*

__Journal of Nuclear Materials__47.

**W. Chen**and

**X.M. Bai**, "Temperature and Composition Dependent Thermal Conductivity Model for U-Zr Alloys",

__507, 360-370 (2018).__

*Journal of Nuclear Materials*46. Y. Gao, Y. Zhang, D. Schwen, C. Jiang, C. Sun, J. Gan,

**X.M. Bai**, "Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation",

*8, 6629 (2018).*

__Scientific Reports__45. K. Ning,

**X.M. Bai**, K. Lu, "Study of self-ion irradiated nanostructured ferritic alloy (NFA) and silicon carbide-nanostructured ferritic alloy (SiC-NFA) cladding materials",

__427, 44-52 (2018).__

*Nuclear Instruments and Methods in Physics Research Section B*44.

**Y.X. Zhang**, D. Schwen,

**X.M. Bai**, "Molecular Dynamics Simulations of Concentration-Dependent Defect Production in Fe-Cr and Fe-Cu alloys",

*122, 225902, (2017).*

__Journal of Applied Physics__43. L. He,

**X.M. Bai**, J. Pakarinen, B. Jaques, J. Gan, A.T. Nelson, A. El-Azab, and T.R. Allen, "Bubble Evolution in Kr-irradiated UO2 during Annealing",

*, 496, 242-250 (2017).*

__Journal of Nuclear Materials__42.

**X.M. Bai**, H. Ke, Y. Zhang, B.W. Spencer, "Modeling Copper Precipitation Hardening and Embrittlement in A Dilute Fe-0.3at.%Cu Alloy Under Neutron Irradiation",

*495, 442-454 (2017).*

__Journal of Nuclear Materials__41. Y. Zhang, C. Jiang,

**X. Bai**,, "Anisotropic hydrogen diffusion in α-Zr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations",

*7, 41033 (2017).*

__Scientific Reports__40. A. Aitkaliyeva*, L. He*, H. Wen*, B. Miller*,

**X. M. Bai***, T. R. Allen*, "Irradiation effects in Generation IV nuclear reactor materials",

__Book chapter of____, (2017, review article) (*Authors contributed equally).__

*"Structural Materials for Generation IV Nuclear Reactors" (Elsevier)*39.

**X. M. Bai**, M. R. Tonks, Y. Zhang, J. D. Hales, “Multiscale Modeling of Thermal Conductivity of High Burnup Structures in UO2 Fuels”,

*470, 208-215 (2016).*

__Journal of Nuclear Materials__38. A. Chernatynskiy*,

**X. M. Bai***, J. Gan, “Systematic Investigation of the Misorientation- and Temperature-Dependent Kapitza Resistance in CeO2”,

*99, 461-469 (2016) (*Authors contributed equally).*

__International Journal of Heat and Mass Transfer__37. H. Yeom, B. Maier, R. Mariani,

**D. Bai**, K. Sridharan "Evolution of multilayered scale structures during high temperature oxidation of ZrSi2",

*31, 3409-3419 (2016).*

__Journal of Materials Research__36. Y. Zhang,

**X. M. Bai**, J. Yu, M. R. Tonks, M. J. Noordhoek, and S. R. Phillpot, “Homogeneous hydride nucleation pathway in Zr: molecular dynamics simulations with the charge-optimized-many-body-potential”,

*111, 357-365 (2016).*

__Acta Materialia__35. J. Yu,

**X.M. Bai**, A. El-Azab, and T.R. Allen, "Oxygen transport in off-stoichiometric uranium dioxide mediated by defect clustering dynamics",

*142, 094705 (2015).*

__Journal of Chemical Physics__34. M. R. Tonks, Y. Zhang, A. Butterfield,

**X. M. Bai**, “Development of a Grain Boundary Pinning Model that Considers Particle Size Distribution Using the Phase Field Method”,

*, 23, 045009 (2015).*

__Modelling and Simulation in Materials Science and Engineering__33. Y. Zhang, P. C. Millett, M. R. Tonks,

**X. M. Bai**, S. B. Biner, “Preferential segregation of Cu solute at lattice defects in BCC Fe: An atomistic study”,

*101, 181-188 (2015).*

__Computational Materials Science__32.

**X. M. Bai**, Y. Zhang, M. R. Tonks, “Testing Thermal Gradient Driving Force for Grain Boundary Migration using Molecular Dynamics Simulations”,

*85, 95-106 (2015).*

__Acta Materialia__31. Y. Zhang,

**X. M. Bai**, M. R. Tonks, S. B. Biner, “Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron”,

*98, 5-8 (2015).*

__Scripta Materialia__30.

**X. M. Bai**, “Recent Progress in Using Advanced Characterization and Modeling Approaches to Study Radiation Effects in Oxide Ceramics”,

*, 66, 2543-2545 (2014).*

__JOM__29. L.F. He, J. Pakarinen, M.A. Kirk, J. Gan, A.T. Nelson,

**X.M. Bai**, A. El-Azab, T.R. Allen, “Microstructure evolution in Xe-irradiated UO2 at room temperature”,

*, 330, 55-60 (2014).*

__Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms__28. C. M. Barr, G. A. Vetterick, K. A. Unocic, K. Hattar,

**X. M. Bai**, and M. L. Taheri, “Anisotropic Radiation Induced Segregation in 316L Austenitic Stainless Steel with Grain Boundary Character”,

*67, 145-155 (2014).*

__Acta Materialia__27. Y. Zhang, P. C. Millett, M. R. Tonks,

**X. M. Bai**, S. B. Biner, “Molecular dynamics simulations of intergranular fracture in UO2 with seven rigid-ion potentials”,

*452, 296–303 (2014).*

__Journal of Nuclear Materials__26. M. R. Tonks, Y. Zhang,

**X. M. Bai**, P. C. Millett, “Demonstrating the Temperature Gradient Impact on Grain Growth in UO2 Using the Phase Field Method”,

*2, 23 (2014).*

__Materials Research Letters__25.

**X. M. Bai**, Y. Zhang, M. R. Tonks, “Strain effects on oxygen transport in tetragonal zirconium dioxide”,

*15, 19438 (2013).*

__Physical Chemistry Chemical Physics__24. S. A. Taller and

**X. M. Bai***, “Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO2”,

*443, 84 (2013). (*Undergraduate summer intern mentor and corresponding author)*

__Journal of Nuclear Materials__23. B. P. Uberuaga,

**X. M. Bai**, N. Moore, D. M. Duffy, “Point defect-grain boundary interactions in MgO: an atomistic study”,

__Journal of____25, 355001 (2013).__

*Physics: Condensed Matter*22. L. He, M. Gupta, C. A. Yablinsky, J. Gan, M. A. Kirk,

**X.M. Bai**, J. Pakarinen, and T. R. Allen, “In-situ TEM observation of dislocation evolution in Kr-irradiated UO2 single crystal”,

*443, 71 (2013).*

__Journal of Nuclear Materials__21. V. Borovikov, X. Z. Tang, D. Perez,

**X. M. Bai**, B. P. Uberuaga, A. F. Voter, “Coupled motion of grain boundaries in bcc tungsten as a possible radiation damage healing mechanism under fusion reactor conditions”,

*53, 063001 (2013).*

__Nuclear Fusion__20.

**X. M. Bai**and B. P. Uberuaga, “On the influence of grain boundaries on radiation damage production in materials: a review of theoretical studies”,

*65, 360 (2013). (*

__JOM__*I*),

__nvited review paper__19. M. R. Tonks, Y. Zhang, S. B. Biner, P. C. Millett,

**X. M. Bai**, “Guidance to design grain boundary mobility experiments with molecular dynamics and phase-field modeling,”

*61, 1373, (2013).*

__Acta Materialia__18. V. Borovikov, X. Z. Tang, D. Perez,

**X. M. Bai**, B. P. Uberuaga, A. F. Voter, “Influence of point defects on grain boundary mobility in bcc tungsten”,

__Journal of Physics: Condensed____Matter__25, 035402 (2013) .

17.

**X. M. Bai**, A. El-Azab, J. Yu, T. R. Allen, “Migration mechanisms of oxygen interstitial clusters in UO2”,

__Journal of__

*Physics: Condensed Matter***25**, 015003 (2013).

16

**. X. M. Bai**, L. J. Vernon, R. G. Hoagland, A. F. Voter, M. Nastasi, and B. P. Uberuaga, “The role of atomic structure on grain boundary-defect interactions in Cu”,

*85, 214103 (2012).*

__Physical Review B__15.

**X. M. Bai**and B. P. Uberuaga, “Multi-time scale investigation of radiation damage near TiO2 rutile grain boundaries”,

*92, 1469 (2012).*

__Philosophical Magazine__14. B. P. Uberuaga, S. Choudhury,

**X. M. Bai**, N. A. Benedek, “Grain boundary stoichiometry and interactions with defects in SrTiO3”,

*, 66, 105 (2012).*

__Scripta Materialia__13. Z. Di,

**X. M. Bai**, Q. Wei, J. Won, R. G. Hoagland, Y. Wang, A. Misra, B. P. Uberuaga, M. Nastasi, “Tunable helium bubble superlattice ordered by screw dislocation network”,

*, 84, 052101 (2011).*

__Physical Review B__12. B. P. Uberuaga and

**X. M. Bai**, “Defects in rutile and anatase polymorphs of TiO2: kinetics and thermodynamics near grain boundaries”,

*, 23, 435004 (2011).*

__Journal of Physics: Condensed Matter__11.

**X. M. Bai**, A. F. Voter, R. G. Hoagland, M. Nastasi, and B. P. Uberuaga, “Efficient annealing of radiation damage near grain boundaries via interstitial emission”,

**, 327, 1631 (2010).**

__Science__10.

**X. M. Bai**, L. M. Keer, Q. J. Wang, and R. Q. Snurr, “Investigation of particle damping mechanisms via particle dynamics simulations”,

*, 11, 417 (2009).*

__Granular Matter__9. B. Shah, D. Pillet,

**X. M. Bai**, L. M. Keer, Q. J. Wang, R. Q. Snurr, “Construction and characterization of a particle-based thrust damping system”,

*, 326, 489 (2009).*

__Journal of Sound and Vibration__8.

**X. M. Bai**, B. Shah, L. M. Keer, Q. J. Wang, R. Q. Snurr, “Particle dynamics simulations of a piston-based particle damper”,

*, 189, 115 (2009).*

__Powder Technology__7.

**X. M. Bai**and M. Li, “Comparing crystal-melt interfacial free energies through homogenous nucleation rates”,

*, 20, 375103 (2008).*

__Journal of Physics: Condensed Matter__6.

**X. M. Bai**and M. Li, “Ring-diffusion mediated homogeneous melting in the superheating regime”,

*, 77, 134109 (2008).*

__Physical Review B__5.

**X. M. Bai**and M. Li, “Nucleation and melting from nanovoids”,

*, 6, 2284 (2006).*

__Nano Letters__4.

**X. M. Bai**and M. Li, “Calculation of solid-liquid interfacial free energy: a classical nucleation theory based approach”,

*124, 124707 (2006).*

__Journal of Chemical Physics__,3.

**X. M. Bai**and M. Li, “Differences between solid superheating and liquid supercooling”,

*, 123, 151102 (2005).*

__Journal of Chemical Physics__2.

**X. M. Bai**and M. Li, “Nature and extent of melting in superheated solids: Liquid-solid coexistence model”,

*, 72, 052108 (2005).*

__Physical Review B__1.

**X. M. Bai**and M. Li, “Test of classical nucleation theory via molecular-dynamics simulation”,

*, 122, 224510 (2005).*

__Journal of Chemical Physics__**Peer-reviewed conference proceedings**

4.

**X.M. Bai**, Y. Zhang, and M. R. Tonks, “Computer Modeling of Transport of Oxidizing Species in Grain Boundaries during Zirconium Corrosion”,

*2014 American Nuclear Society Transactions*, 2014.

3.

**X.M. Bai**, Y. Zhang, and M. R. Tonks, “Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion”,

*Proceeding for the Third International Workshop on Structural Materials for Innovative Nuclear Systems (SMINS-3)*, 2013.

2. Y. Zhang, P. C. Millett, M. R. Tonks,

**X. M. Bai**, S. B. Biner, “Intergranular fracture in UO2: derivation of traction-separation law from atomistic simulations”,

*Proceeding for the Global 2013 - International Nuclear Fuel Cycle Conference*, 2013.

1. R. D. Mariani, P. Medvedev, D. L. Porter, S. L. Hayes, J. I. Cole,

**D. Bai**,

*Proceeding for the 2013 LWR Fuel Performance Meeting / TopFuel*, 2013.