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Computational Sciences & Mathematics

Staff information

Zhijie Xu

Zhijie Xu

Computational Mathematics
Pacific Northwest National Laboratory
PO Box 999
MSIN: K7-90
Richland, WA 99352


Dr. Xu got his Ph.D in Mechanical Engineering at RPI, NY. His Ph.D research involves the development of large-scale parallel simulation tools for multi-scale (atomistic to continuum) modeling for aluminum alloys. Dr. Xu worked at Idaho National Lab (INL) since 2007 and was involved in modeling and simulation for subsurface strongly coupled multi-physical processes including flow, reactive transport,and geomechanics. He joined PNNL in 2010.

Research Interests

  • Computational Geomechanics, Nanomechanics & Fluid Mechanics
  • Computational Materials and Multiscale Modeling
  • High Performance Computing
  • Computational Modeling Methods: Finite Element, Finite Difference, Interface Tracking, Meshless Computational Methods, Discrete Element Method (DEM), Smoothed Particle Hydrodynamics (SPH), Coarse-grain Dissipative Particle Dynamics (DPD), Dislocation Dynamics, Molecular Dynamics (MD), Monte Carlo (MC), and Nudged Elastic Band (NEB).

Education and Credentials

  • Rensselaer Polytechnic Institute, Ph.D., Mechanical Engineering
  • Rensselaer Polytechnic Institute, M.S., Computational Mechanics
  • National University of Singapore, M.Eng., Civil Engineering

Affiliations and Professional Service

  • Member, Institute of Physics (IOP)
  • Member, American Physical Society (APS)
  • Member, Materials Research Society (MRS)
  • Member, American Geophysical Union (AGU)

Awards and Recognitions

  • Senior Member, Institute of Electrical and Electronics Engineers

PNNL Publications


  • Li D, Z Xu, and S Ahzi. 2013. "Dynamic Composition Determination in Heterogeneous Ensembles using Angular Autocorrelation Functions as Signatures." Applied Physics Letters 102(22):Article No. 223701.  doi:10.1063/1.4809667
  • Bao J, Z Xu, G Lin, and Y Fang. 2013. "Evaluating the impact of aquifer layer properties on geomechanical response during CO2 geological sequestration." Computers & Geosciences 54:28-37.  doi:10.1016/j.cageo.2013.01.015
  • Fang Y, BN Nguyen, KC Carroll, Z Xu, SB Yabusaki, TD Scheibe, and AHR Bonneville. 2013. "Development of a coupled thermo-hydro-mechanical model in discontinuous media for carbon sequestration." International Journal of Rock Mechanics and Mining Sciences 62:138-147.  doi:10.1016/j.ijrmms.2013.05.002


  • Xu Z, AM Tartakovsky, and W Pan. 2012. "Discrete-element model for the interaction between ocean waves and sea ice." Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics 85(1):Article No. 016703.  doi:10.1103/PhysRevE.85.016703
  • Xu Z, H Huang, X Li, and P Meakin. 2012. "Phase field and level set methods for modeling solute precipitation and/or dissolution." Computer Physics Communications 183(1):15-19.  doi:10.1016/j.cpc.2011.08.005
  • Xu Z, KM Rosso, and SM Bruemmer. 2012. "Metal Oxidation Kinetics and the Transition from Thin to Thick Films." Physical Chemistry Chemical Physics. PCCP 14(42):14534-14539.  doi:10.1039/C2CP42760E
  • Xu Z, X Sun, and MA Khaleel. 2012. "A Generalized Kinetic Model for Heterogeneous Gas-Solid Reactions." Journal of Chemical Physics 137(7):Article No. 074702.  doi:10.1063/1.4740242
  • Xu Z, Y Fang, TD Scheibe, and AHR Bonneville. 2012. "A fluid pressure and deformation analysis for geological sequestration of carbon dioxide." Computers & Geosciences 46:31-37. 
  • Xu Z, Y Fang, TD Scheibe, and AHR Bonneville. 2012. "A Hydro-mechanical Model and Analytical Solutions for Geomechanical Modeling of Carbon Dioxide Geological Sequestration." Chapter 7 in Energy Technology 2012: Carbon Dioxide Management and Other Technologies, ed. MD Salazar-Villalpando, et al.  John Wiley & Sons, Inc., Hoboken, NJ. 
  • Xu Z. 2012. "A Reduced-Boundary-Function Method for Convective Heat Transfer with Axial Heat Conduction and Viscous Dissipation." Journal of Heat Transfer 134(7):Article No. 071705.  doi:10.1115/1.4006112


  • Xu Z, and P Meakin. 2011. "Phase-field modeling of two-dimensional solute precipitation/dissolution: Solid fingers and diffusion-limited precipitation ." Journal of Chemical Physics 134(4):044137.  doi:10.1063/1.3537973
  • Xu Z, KM Rosso, and SM Bruemmer. 2011. "A Generalized Mathematical Framework for Thermal Oxidation Kinetics." Journal of Chemical Physics 135(2):Article No. 024108.  doi:10.1063/1.3607984
  • Xu Z, P Meakin, AM Tartakovsky, and TD Scheibe. 2011. "Dissipative-particle-dynamics model of biofilm growth." Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 83(6):Article No. 066702.  doi:10.1103/PhysRevE.83.066702


  • Xu Z, P Meakin, and AM Tartakovsky. 2009. "Diffuse-interface model for smoothed particle hydrodynamics." Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 79(3):Art. No. 036702. 


Selected Publications


  • Patents:  Claude Zeller, Bertrand Haas, and Zhijie Xu, "Copy Detection System Using Correlations of Copy Detection Patterns." Patent Number: 7787152.


  • Book Chapters: Tartakovsky AM, Z Xu, and P Meaki. 2009. "Lagrangian Particle Models for Biological Systems." In: Porous Media: Applications in Biological Systems and Biotechnology. K Vafai, Editor, CRC Press, Taylor & Francis LLC, Boca Raton, Florida.
  • Xu Z, P Meakin, and A Tartakovsky. 2009. "Diffuse-Interface Model for Smoothed Particle Hydrodynamics." Physical Review E 79(3):036702-1-036702-7. DOI:10.1103/PhysRevE.79.036702.
  • Xu Z and P Meakin. 2009. "A Phase Field Approach to No Slip Boundary Conditions in Dissipative Particle Dynamics and Other Particle Models for Fluid Flow in Geometrically Complex Confined Systems." Journal of Chemical Physics 130(23):234103. DOI:10.1063/1.3152634 Selected in the Virtual Journal of Nanoscale Science & Technology 19(26). Reported in Vertical News - A Top News Source Online (July 28 2009).
  • Meakin P and Z Xu. 2009. "Dissipative Particle Dynamics and Other Particle Methods for Multiphase Fluid Flow in Fractured and Porous Media" Progress in Computational Fluid Dynamics 9(6/7):399-408. DOI:10.1504/PCFD.2009.027371.


  • Xu Z and P Meakin. 2008. "Phase-Field Modeling of Solute Precipitation and Dissolution at Solid-Fluid Interface." Journal of Chemical Physics 129(1):014705.
  • Picu RC, R Li, and Z Xu. 2008. "Strain Rate Sensitivity of Thermally Activated Dislocation Motion Across Fields of Obstacles of Different Kind." Materials Science and Engineering A 502(1-2):164-171.


  • Xu Z and RC Picu. 2007. "Effect of Residual and Pre-Existing Solute Cluster on the Dynamic Strain Aging in Dilute Solid Solutions." Modelling and Simulation in Materials Science and Engineering 15(5):385-396.
  • Xu Z and RC Picu. 2007. "Thermally Activated Motion of Dislocations in a Field of Point Obstacles: Effect of Obstacle Distribution." Physical Review B 76(9):094112. DOI:10.1103/PhysRevB.76.094112.
  • Meakin P, A Tartakovsky, T Scheibe, D Tartakovsky, G Redden, P E Long, S C Brooks, and Z Xu. 2007. "Particle Methods for Simulation of Subsurface Multiphase Fluid Flow and Biogeological Processes." Journal of Physics: Conference Series 78:012047.
  • Picu RC and Z Xu. 2007. "Vacancy Concentration in Al-Mg Solid Solutions." Scripta Materialia 57(1):45-48. DOI: 10.1016/j.scriptamat.2007.03.014.


  • Xu Z, KK Ang, and Q Wang. 2006. "A Study of Interaction Between Embedded SMA Fibers and Host Material." Mechanics of Advanced Materials and Structures 13(1):33-42. DOI: 10.1080/15376490500343758.

  • Xu Z and RC Picu. 2006. "Dislocation-Solute Cluster Interaction in Al-Mg Binary Alloys." Modelling and Simulation in Materials Science and Engineering 14:195-206.
  • Xu Z, LG Zhou, J Wang, T Cale, and H Huang. 2006. "Three-Dimensional Ehrlich-Schwoebel Diffusion Barriers of Tungsten." Computers, Materials & Continua 5:43-48.


  • Xu Z, RC Picu, and J Fish. 2004. "Higher Order Continuum Wave Equation Calibrated on Lattice Dynamics." International Journal of Computational Engineering Science 5:557-573.

Computational Sciences & Mathematics


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