Jianwei Wang: Home

Jianwei Wang

Assistant Professor

E235 Howe-Russell-Kniffen Geoscience Complex
Department of Geology and Geophysics
Louisiana State University
Baton Rouge LA 70803
Tel: (225) 578-5532
Fax: (225) 578-2302
E-mail: jianwei@lsu.edu

PhD 2004. University of Illinois, Urbana-Champaign

Computational Earth Materials: Atomistic simulations of earth materials and processes using high-performance computers.

Research Interests:

Nuclear waste forms, nuclear fuel materials

Structure and properties of earth materials

Materials under extreme conditions

Mineral-water interfaces

Selected publications:

Nuclear waste and fuel materials:

J.W. Wang (2015) Incorporation of iodine into apatite structure: a crystal chemistry approach using Artificial Neural Network. Frontiers in Earth Science, 03, 20. doi: 10.3389/feart.2015.00020.
Tiankai Yao, Fengyuan Lu, Yachun Wang, Spencer Scott, Jianwei Wang, Rodney C. Ewing and Jie Lian (2014) Bulk Iodoapatite Ceramic Densified by Spark Plasma Sintering with Exceptional Thermal Stability. Journal of American Ceramic Society, 97, 2409. DOI: 10.1111/jace.13101
J.W. Wang, R. C. Ewing, and U. Becker (2014) Average structure and local configuration of excess oxygen in UO_2+x. Scientific Reports, 04, 216. DOI:10.1038/srep04216. (A video showing oxygen diffusion in UO_2+x lattice: uo_2+x-diffusion.mpg, 11 seconds, 2MB).
J.W. Wang, R. C. Ewing, and U. Becker (2013) Electronic structure and stability of hyperstoichiometric UO_2+xunder pressure. Physical Review B, 88. 024109. 10.1103/PhysRevB.88.024109
J.W. Wang and U. Becker (2013) Activation energetics of actinide diffusion in UO₂ from first-principles calculations. Journal of Nuclear Materials, 433, 424-430. DOI: 10.1016/j.jnucmat.2012.10.011

Earth materials

J.W. Wang, F.X. Zhang, J.M. Zhang, R.C. Ewing, U. Becker, Z.H. Cai (2014) Carbonate orientational order and superlattice structure in vaterite, Journal of Crystal Growth, 407, 78 - 86. doi:10.1016/j.jcrysgro.2014.08.028
J.W. Wang and U. Becker (2012) Energetics and kinetics of carbonate orientational ordering in vaterite calcium carbonate. American Mineralogist, 97, 1427-1436. doi: 10.2138/am.2012.3990. (A video showing ordered vaterite from disordered vaterite:vaterite-transition.mpg, 11 seconds, 4.5 MB)
H. Lu, J. W. Wang, C. Liu, C.I. Ratcliffe, and J.A. Ripmeester, (2012) Multiple H₂ occupancy of the cages in hydrogen hydrate under mild condition. Journal of the American Chemical Society, 134, 9160-9162. DOI: 10.1021/ja303222u.
J.W. Wang, H. Lu, J.A. Ripmeester, and U. Becker (2010) Molecular-Dynamics and First-Principles Calculations of Raman Spectra and Molecular and Electronic Structure of Hydrogen Clusters in Hydrogen Clathrate Hydrate. Journal of Physical Chemistry C 114, 21042-21050. DOI: 10.1021/jp106788u
I. Sethmann, J.W. Wang, U. Becker, A. Putnis (2010) Strain-Induced Segmentation of Magnesian Calcite Thin Films Growing on a Calcite Substrate. Crystal Growth & Design, 10, 4319 - 4326. DOI: 10.1021/cg100202h.

Materials under high pressure:

J.W. Wang, Z. Rak, F.X. Zhang, R.C. Ewing, and U. Becker (2011) Electronic structure and energetics of tetragonal SrCuO₂ and its high-pressure superstructure phase. J. Physics: Condensed Matter, 23, 465503. doi:10.1088/0953-8984/23/46/465503
J.W. Wang, F. Zhang, J. Lian, R.C. Ewing, and U. Becker (2011) Energetics and concentration of defects in Gd₂Ti₂O₇ and Gd₂Zr₂O₇ pyrochlore at high pressure. Acta Materialia 59,1607-1618. 10.1016/j.actamat.2010.11.025
F.X. Zhang, J.W. Wang, M. Lang, J.M. Zhang, R.C. Ewing (2009) High-pressure phase transitions of ScPO₄ and YPO₄. Physical Review B, 80,184114. DOI: 10.1103/PhysRevB.80.184114
F. Zhang, J. Wang, J. Lian, M.K. Lang, U. Becker, and R.C. Ewing (2008) Phase stability and pressure dependence of defect formation in Gd₂Ti₂O₇ and Gd₂Zr₂O₇ pyrochlores. Physical Review Letters, 100, 045503. 10.1103/PhysRevLett.100.045503

Ceramics under irradiation:

J.W. Wang, M. Lang, R.C. Ewing, and U. Becker (2013) Multi-scale simulation of structural heterogeneity of swift-heavy ion tracks in complex oxides. Journal of Physics: Condensed Matter, 25, 135001. DOI: 10.1088/0953-8984/25/13/135001. (A video showing annealing of the track: pyrochlore-track.gif, 9 seconds, 66 MB).
Fengyuan Lu, Jianwei Wang, Maik Lang, Marcel Toulemonde, Fereydoon Namavar, Christina Trautmann, Jiaming Zhang, Rodney C. Ewing and Jie Lian (2012) Amorphization of nanocrystalline monoclinic ZrO₂ by swift heavy ion irradiation. Physical Chemistry Chemical Physics, 14, 12295 - 12300. DOI: 10.1039/C2CP41553D
J.M. Zhang, J. Lian, F. Namavar, J.W. Wang, H. Haider, K. Garvin, and R.C. Ewing (2011) Nanosized Rutile (TiO₂) Thin Film upon Ion Irradiation and Thermal Annealing. Journal of Physical Chemistry C, 115, 22755-22760, DOI: 10.1021/jp2056283
M. Lang, F. Zhang, J. Zhang, J. Wang, B. Schuster, C. Trautmann, R. Neumann, U. Becker, and R.C. Ewing (2009) Nanoscale manipulation of the properties of solids at high pressure with relativistic heavy ions. Nature Materials, 08, 793-797. doi:10.1038/nmat2528

Mineral - water interface:

J. Wang, A.G. Kalinichev, and R.J. Kirkpatrick (2009) Asymmetric hydrogen bonding and orientational ordering of water at hydrophobic and hydrophilic surfaces: a comparison of water/vapor, water/talc, and water/mica interfaces. Journal of Physical Chemistry C, 113, 11077 - 11085. DOI: 10.1021/jp9018316. (A video showing Al-13, Al-30 clusters: keggin-mov.mpg, 16 seconds, 1.6 MB; al30-mov.mpg, 8 seconds, 1.8 MB).
J. Wang, J.R. Rustad, and William H. Casey (2007) Calculation of Water-Exchange Rates on Aqueous Polynuclear Clusters and at Oxide−Water Interfaces, 46, 2962-2964. doi:10.1021/ic070079+
J. Wang, A.G. Kalinichev, and R.J. Kirkpatrick. (2006) Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study. Geochimica et Cosmochimica Acta, 70, 562-582. doi:10.1016/j.gca.2005.10.006
J. Wang, A.G. Kalinichev, R.J. Kirkpatrick, and R.T. Cygan. (2005) Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: a molecular dynamics simulation. Journal of Physical Chemistry B. 109, 15893 - 15905. DOI: 10.1021/jp045299c

Classes Taught:

GEOL 4002 Computer Programming and Data Analysis in Earth Sciences

GEOL 4020 Introduction to Environmental Geochemistry - The Principles

GEOL 7982 Advanced Topics in Earth Materials

GEOL 7900 Atomistic Modeling of Earth Materials and Geochemistry