1. Wang, Wenzhong; Huang, Shichun; Huang, Fang; Zhao, Xinmiao; Wu, Zhongqing. "Equilibrium inter-mineral titanium isotope fractionation: Implication for high-temperature titanium isotope geochemistry", Geochimica et Cosmochimica Act, 269, 540-553.

  2. Wang, Wenzhong; Xu, Yinhan; Sun, Daoyuan; Ni, Sidao; Wentzcovitch, Renata; Wu, Zhongqing. "Velocity and density characteristics of subducted oceanic crust and the origin of lower-mantle heterogeneities", Nature Communications, 11 (1), 1-8.


  1. Hao, Shangqin; Wang, Wenzhong; Qian, Wangsheng; Wu, Zhongqing. "Elasticity of akimotoite under the mantle conditions: Implications for multiple discontinuities and seismic anisotropies at the depth of∼ 600–750 km in subduction zones", Earth and Planetary Science Letters, 528, 115830.

  2. Liu, Jiachao; Wang, Wenzhong; Yang, H.; Wu, Zhongqing; Hu, M.Y.; Zhao, J. et al. "Carbon isotopic signatures of super deep diamonds mediated by iron redox chemistry", Geochemical Perspectives Letters, 10, 51-55.

  3. Li, Yonghui; Wang, Wenzhong; Wu, Zhongqing; Huang, Shichun. "First-principles investigation of equilibrium K isotope fractionation among K-bearing minerals", Geochimica et Cosmochimica Act, 264, 30-42.

  4. Song, Yahui; Li, Yonghui; Wang, Wenzhong; Wu, Zhongqing. "First-principles investigation of the concentration effect on equilibrium fractionation of Ca isotopes in forsterite", Acta Geochimica, 38 (4), 497-507.

  5. Duan, Longyu; Wang, Wenzhong; Wu, Zhongqing; Qian, Wangsheng. "Thermodynamic and elastic properties of grossular at high pressures and high temperatures: A first‐principles study", J. Geophys. Res. Solid Earth., 124 (8), 7792-7805.

  6. Wang, Wenzhong; Michael J., Walter; Peng, Ye; Simon, Redfern; Wu, Zhongqing. "Constraining olivine abundance and water content of the mantle at the 410-km discontinuity from the elasticity of olivine and wadsleyite", Earth and Planetary Science Letters, 519, 1-11.

  7. Wang, Wenzhong; Zhou, Chen; Liu, Yun; Wu, Zhongqing; Huang, Fang. "Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations", Geochimica et Cosmochimica Act, 250, 117-129.

  8. Huang, Fang; Zhou, Chen; Wang, Wenzhong; Kang, Jinting; Wu, Zhongqing. "First-principles calculations of equilibrium Ca isotope fractionation: Implications for oldhamite formation and evolution of lunar magma ocean.", Earth and Planetary Science Letters, 510, 153-160.

  9. Li, Yonghui; Wang, Wenzhong; Huang, Shichun; Wang, Kun; Wu, Zhongqing. "First-principles investigation of the concentration effect on equilibrium fractionation of K isotopes in feldspars", Geochimica et Cosmochimica Act, 245, 374-384.


  1. Yao, Chao; Sun, Weidong; Wu, Zhongqing. "Thermodynamic and Elastic Properties of Magnesite at Mantle Conditions: First‐Principles Calculations", Geochemistry, Geophysics, Geosystems, 19(8): 2719~2731.

  2. Wu, Zhongqing. "Thermal conductivity anomaly in spin-crossover ferropericlase under lower mantle conditions and implications for heat flow across the core-mantle boundary", American Mineralogist, 103(12): 1953~1958.

  3. Zou, Fan; Wu, Zhongqing; Wang, Wenzhong; Wentzcovitch, Renata. "An Extended Semianalytical Approach for Thermoelasticity of Monoclinic Crystals: Application to Diopside", J. Geophys. Res. Solid Earth., 123(9): 7629~7643.

  4. Wangsheng, Qian; Wang, Wenzhong; Fan, Zou; Wu, Zhongqing. "Elasticity of orthoenstatite at high pressure and temperature: Implications for the origin of low VP/VS zones in the mantle wedge", Geophys. Res. Lett., 45. doi:10.1002/2017GL075647.

  5. Wang, Wenzhong; Wu, Zhongqing. "Elasticity of corundum at high pressures and temperatures: Implications for pyrope decomposition and Al-content effect on elastic properties of bridgmanite.", J. Geophys. Res. Solid Earth., 123. doi:10.1002/2017JB015088.

  6. Sun, Weidong, Chris J. Hawkesworth, Chao Yao, Chan-chan Zhang, Rui-fang Huang, Xi Liu, Xin-lei Sun et al. "Carbonated mantle domains at the base of the Earth's transition zone", Chemical Geology, 478, 69-75.


  1. Yang, D.; W. Wang; Wu, Zhongqing. "Elasticity of superhydrous phase B at the mantle temperatures and pressures:Implications for 800 km discontinuity and water flow into the lower mantle", J. Geophys. Res. Solid Earth, 122, doi:10.1002/2017JB014319.

  2. Valencia-Cardona, Juan J.; Shukla, Gaurav; Wu, Zhongqing; Houser, Christine; A. Yuen, David; Wentzcovitch, Renata M. "Influence of the iron spin crossover in ferropericlase on the lower mantle geotherm", Geophysical Research Letters, 44, 4863–4871, doi:10.1002/2017GL073294.

  3. Liu, Jin; Hu, Qingyang; Young Kim, Duck; Wu, Zhongqing; Wang, Wenzhong; Xiao, Yuming Xiao; Chow, Paul; Meng, Yue; Mao, Ho-Kwang; Mao, Wendy L. "Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zone", Nature, 551, 494–497.

  4. Wang, Wenzhong; Zhou, Chen; Qin,Tian; Kang, Jin-Ting; Huang, Shichun; Wu, Zhongqing; Huang, Fang, "Effect of Ca content on equilibrium Ca isotope fractionation between orthopyroxene and clinopyroxene", Geochimica et Cosmochimica Act, 219, 44-56.

  5. Wang, Wenzhong; Qin,Tian; Zhou, Chen; Huang, Shichun; Wu, Zhongqing; Huang, Fang, "Concentration effect on equilibrium fractionation of Mg-Ca isotopes in carbonate minerals: insights from first-principles", Geochimica et Cosmochimica Act, 208, 185–197.

  6. Wu, Zhongqing; Wentzcovitch, Renata; "Composition versus temperature induced velocity heterogeneities in a pyrolitic lower mantle", Earth and Planetary Science Letters, ,457:359-365, 2017.

  7. Wu, Zhongqing; Lin, Feng, "Evaluation of Pt and Au pressure scales based on MgO absolute pressure scale", Science China Earth Sciences, 60:114-123,2017.


  1. Qin, Tian; Wu, Fei; Wu, Zhongqing; Huang, Fang, "First-principles calculations of equilibrium fractionation of O- and Si-isotopes in quartz, albite, anorthite, and zircon", contributions to mineralogy and petrology, 171:91 DOI 10.1007/s00410-016-1303-3.

  2. Hu, Yi; Wu, Zhongqing; Dera, Przemyslaw;Bina, Craig, "Thermodynamic and elastic properties of pyrope at high pressure and high temperature by first-principles calculations", Journal of Geophysical Research, 121:doi:10.1002/2016JB013026.

  3. Wu, Zhongqing, "Velocity structure and composition of lower mantle with spin crossover in ferropericlase", Journal of Geophysical Research, 121, doi:10.1002/2015JB012667.

  4. Wu, Zhongqing, Wang, Wenzhong. "First-principles calculations of elasticity of minerals at high temperature and pressure", Science China Earth Sciences, 59. 1107-1137.


  1. Huang, Chuan, Leng, Wei, Wu, Zhongqing, "Iron-spin transition controls structure and stability of LLSVPs in the lower mantle", Earth and Planetary Science Letters, 423, 173-181, 2015.

  2. Wu, Fei; Qin, Tian; Li, Xuefang; Liu, Yun ; Huang, Jen-How; Wu, Zhongqing; Huang, Fang. "First-principles investigation of vanadium isotope fractionation in solution and during adsorption", Earth and Planetary Science Letters, 426, 216-224, 2015.

  3. Shukla, Gaurav; Wu, Zhongqing; Hsu, Han; Floris, Andrea; Cococcioni, Matteo; Wentzcovitch, Renata M. "Thermoelasticity of Fe2+-bearing bridgmanite", Geophysical Research Letters, 42, 1741-1749, 2015.

  4. Wu, Zhongqing, Huang, F., Huang, S., "Isotope fractionation induced by phase transformation: First-principles investigation for Mg2SiO4", Earth and Planetary Science Letters, 409, 339-347, 2015.

  5. Wu, Zhongqing, "themodynamic properties of wadsleyite with anharmonic effect", Earthquake science, 28 11-16, 2015.


  1. Feng, C., Qin, T., Huang, S., Wu, Z., Fang Huang, "First-principles investigations of equilibrium calcium isotope fractionation between clinopyroxene and Ca-doped orthopyroxene", Geochimica et Cosmochimica Acta (2014).

  2. Huang, F., Wu, Z., Shichun Huang, and Fei Wu. "First-principles calculations of equilibrium silicon isotope fractionation among mantle minerals", Geochimica et Cosmochimica Acta, 140 509-520, 2014.

  3. Wu, Z., and Renata M. Wentzcovitch. "Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle", Proceedings of the National Academy of Sciences 111, no.29 (2014): 10468-10472.(This work is highlighted by Science)

  4. Rui Yang, Wu, Z.. "Elastic properties of stishovite and the CaCl2-type silica at the mantle temperature and pressure: An ab initio investigation", Earth and Planetary Science Letters, Volume 404, 15 October 2014, Pages 14-21, ISSN 0012-821X.


  1. Wu Z., Justo J. F., Wentzcovitch R., "Elastic Anomalies in a Spin-Crossover System: Ferropericlase at Lower Mantle Condition", Physical Review Letters, 110, 228501 (2013). (This work is highlighted by Science)

  2. Huang F., Chen L., Wu, Z., Wang W., "First-principles calculations of equilibrium Mg isotope fractionations between garnet, clinopyroxene, orthopyroxene, and olivine: implications for Mg isotope thermometry", Earth and Planet Science Letters, 367 61-70, 2013.

  3. Valdez, M., Wu, Z., Yu, Y., Wentzcovitch, R. "Thermal elasticity of (Fex,Mg1-x)2SiO4 olivine and wadsleyite", Geophysical research letters, 40 290-294,2013.


  1. Valdez, M., Wu, Z., Yu, Y., Revenaugh, J., Wentzcovitch, R. "Thermoelastic properties of ringwoodite (Fex,Mg1-x)2SiO4: Its relationship to the 520 km seismic discontinuity", Earth and Planet Science Letters, 351 115-122, 2012.


  1. Wu, Z., and Wentzcovitch, R. M.Quasiharmonic thermal elasticity of crystals: An analytical approach", Physical Review B, 83, 184115 (2011).

  2. Wu, Z., Nakano, A., Kalia, R. K., and Vashishta, P.," Vibrational and thermodynamic properties of β- HMX: a first-principles investigation", Journal of Chemical Physics, 134, 204509 (2011).

  3. Wu, Z, Vashishta, P., Kalia, R., and Nakano, A., "First-principles calculations of the structural and dynamic properties, and the equation of state of crystalline iodine oxides I2O4, I2O5, and I2O6", Journal of Chemical Physics, 134, 204501 (2011).

  4. Shahnas M. H.; Peltier W. R.; Wu, Z, and Wentzcovitch R M, "The high-pressure electronic spin transition in iron: Potential impacts upon mantle mixing", Journal of Geophysical Research116, B08205,(2011).


  1. Wu, Z., "Calculating the anharmonic free energy from first principles",Physical Review B, 81, 172301 (2010).

  2. Wentzcovitch, R. M., Yu, Y., and Wu, Z., (2010) "Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory", Rev. Mineral. Geochem. 71,59-98.

  3. Wentzcovitch, R. M., Yu, Y., and Wu, Z. "First Principles Quasiharmonic Thermoelasticity of Mantle Minerals", Reviews in Mineralogy & Geochemistry, 71 59, 2010.

  4. Hsu, H., Umemoto, K., Wu, Z., Wentzcovitch, R. M., "Spin-State Crossover of Iron in Lower-Mantle Minerals: Results of DFT plus U Investigations", Reviews in Mineralogy & Geochemistry, 71 169, 2010.

  5. Shimojo, F., Wu, Z., Nakano, A.,Kalia, RK., and Vashishta P.,"Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions", Journal of Chemical Physics 132, 094106: 1-8, 2010


  1. Wu, Z., Justo, J. F., da Silva, C. R. S., de Gironcoli, S., and Wentzcovitch, R. M., "Anomalous thermodynamics properties of ferropericlase throughout its spin crossover transition", Physical Review B, 80, 014409 (2009).

  2. Wu, Z., and Wentzcovitch, R. M., Effective semiempirical ansatz for computing anharmonic free energies", Physical Review B, 79, 104304 (2009).

  3. Wentzcovitch, R. M., Justo, J. F., Wu, Z., da Silva, C. R. S., Yuen, D. A., and Kohlstedt D.," Anomalous compressibility of ferropericlase throughout the iron spin crossover", Proceedings of the National Academy of Sciences of the United States of America, 106:8447-8452 (2009).


  1. Yu, Y., Wu, Z., and Wentzcovitch, R. M.,"α to β to γ transformations in MgSiO4 in Earth's transition zone", Earth and Planet Science Letters, 273,115-122 (2008)

  2. Wu, Z., Wentzcovitch, R.M., Umemoto, K., Li, B., Hirose, K., and J. Zheng, "PVT relations in MgO: an ultra-high PT scale for planetary sciences applications" Journal of Geophysical Research,113, B06204 (2008)

  3. Sun, T., Umemoto, K., Wu, Z., Zheng J-C, and Wentzcovitch, R. M., "Lattice Dynamics and Thermal Equation of State of Platinum", Physical review B, 78, 024304 (2008)

  4. Yu J., Wu, Z., Liu ZR, Yan QM, Wu J, Duan WH, "Phase diagram of ferroelectric BaTiO3 ultrathin films under open-circuit conditions", Journal of Physics-Condensed Matter, 20 135203(2008).


  1. Wu, Z., and Wentzcovitch, R. M., "Vibrational and thermodynamic properties of wadsleyite: a density functional study", Journal of Geophysical Research, 112, B12202 (2007)

  2. Wu, Z., Duan WH, Huang ND, Wu J, and Gu BL, "Self-organization nanodomain structure in ferroelectric ultrathin films", Nanotechnology 18,325703(2007)

  3. Wu, Z., Huang ND, Liu ZR, Duan WH, Wu J, and Gu BL, "Unusual vortex structure in ultrathin Pb(Zr0.5Ti0.5)O3 films", Journal of Applied Physsics 101,014112(2007).


  1. Wu, Z., Huang ND, Duan WH, Wu J, and Gu BL, "The phase diagram of ultrathin Pb(Zr0.5Ti0.5)O3 films under strain," Applied Physics Letters 86, 202903(2005).

  2. Wu, Z., Duan WH, Wu J, Gu BL, and Zhang XW, "Dielectric properties of relaxor ferroelectric films," Journal of Applied Physics 98, 094105(2005).

  3. Wu, Z., Huang ND, Liu ZR, Duan WH, Wu J, Gu BL and Zhang XW, "Ferroelectricity in Pb(Zr0.5Ti0.5)O3 thin films: critical thickness and 180o stripe domain," Physical Review B 70, 104108 (2004).

  4. Huang ND, Liu ZR, Wu, Z., Duan WH, Gu BL and Zhang XW, "Huge enhancement of electromechanical responses in compositionally modulated Pb(Zr1-xTix)O3," Physical Review Letters 91, 067602 (2003).

  5. Wu, Z., Duan WH, Wang Y, Gu BL and Zhang XW, "Effect of defect-induced internal field on the aging of relaxors," Physical Review B 67, 052101 (2003).

  6. Wu, Z., Duan WH, Liu ZR, Gu BL and Zhang XW, "Effect of tunneling frequency on relaxor behavior," Microelectric Engineering 66: 676-682 (2003).

  7. Wu, Z., Duan WH, Liu ZR, Gu BL and Zhang XW, "Multiple tunneling channels order-disorder ferroelectric model and field-induced phase transition in relaxors," Physical Review B 65, 174119 (2002).

  8. Wu, Z. and Zhang XJ, "Charge fluctuations in cuprate superconductors," arxiv: cond-mat/0210455.

  9. Wu, Z., Liu ZR, and Gu BL, "Order-Disorder phase transition and dielectric mechanism in relaxor ferroelectrics," Tsinghua Science and Technology 6, 97-108 (2001).