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科学研究
我们研究组利用第一性原理计算研究矿物在高温高压下的波速等性质，利用这些数据理解地球内部的波速结构，认识地球内部的成分、温度、及其动力学特性等，主要研究内容如下：
1) 矿物的晶格动力学和热力学性质
2) 矿物的热弹性性质和声速
3) 相变、杂质对矿物性质的影响
4) 同位素平衡分馏系数
2024
116. 潘忠栩; 吴忠庆. "火幔含水能力随时间的演化", 矿物岩石地球化学通报, 43.
115. Song, Jian; Sun, Liang; Zhang, Huan; Duan, Xiaoxi; Guan, Zanyang; Zhang, Lu; Feng, Xiaokang; Yang, Weiming; Liu, Hao; Yang, Mengsheng; Li, Yulong; Yang, Dong; Wang, Zhebin; Yang, Jiamin; Yang, Wenge; Sekine, Toshimori; Zhang, Youjun; Zhao, Zongqing; Wu, Zhongqing. "The Hugoniot curve and sound velocity of forsterite to 1200 GPa", Geoscience Frontiers, 101917.
114. Zhang, Yu; Wang, Wenzhong; Li, Yunguo; Wu, Zhongqing. "Superionic iron hydride shapes ultralow-velocity zones at Earth’s core–mantle boundary", Proceedings of the National Academy of Sciences, 121 (35).
113. 吴忠庆. "水诱导的地幔反转与大陆起源", 地球科学进展, 39 (6): 551-564.
112. Hao, Shangqin; Yang, Dapeng; Wang, Wenzhong; Zou, Fan; Wu, Zhongqing. "Thermoelasticity of phase D and implications for low-velocity anomalies and local discontinuities at the uppermost lower mantle", American Mineralogist, 109 (7): 1361-1368.
111. Deng, Xin; Chen,Yi-Xiang; Wang, Wenzhong; Li, Yonghui; Xiao, Zicong; Wu, Zhongqing. "Heavy magnesium isotopic signatures in arc lavas may be attributed to dehydration of subducting hydrated mantle", Communications Earth & Environment, 5, 299.
110. Zhao, Yajie; Deng, Xin; Chen, Ling; Wu, Zhongqing. "Is There a Carbonated Mid-Lithosphere Discontinuity in Cratons?", Journal of Geophysical Research: Solid Earth, 129 (6).
109. Yang, Ziqiang; Song, Zijun; Wu, Zhongqing; Mao, Ho-kwang; Zhang, Li. "Iron silicate perovskite and postperovskite in the deep lower mantle", Proceedings of the National Academy of Sciences, 121 (17).
2023
108. Song, Jian; Wang, Wenzhong; Wu, Zhongqing. "Elasticity of Anhydrous Phase B Under Mantle Conditions: Implications for the Deep X-Discontinuity in the Subduction Zones", Geochemistry, Geophysics, Geosystems, 24 (12).
107. Wu, Zhongqing; Song, Jian; Zhao, Guochun; Pan, Zhongxu. "Water-Induced Mantle Overturns Leading to the Origins of Archean Continents and Subcontinental Lithospheric Mantle", Geophysical Research Letters, 50 (22). (This work is highlighted by Science)
106. Kolesnikov, Alexander I.; Krishnamoorthy, Aravind; Nomura, Ken-ichi; Wu, Zhongqing; Abernathy, Douglas L.; Huq, Ashfia; Granroth, Garrett E.; Christe, Karl O.; Haiges, Ralf; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya. "Inelastic Neutron Scattering Study of Phonon Density of States of Iodine Oxides and First-Principles Calculations", The Journal of Physical Chemistry Letters, 14, 10080-10087.
105. Xiao, Zicong; Wang, Wenzhong; Gu, Xiaofeng; Deng, Gengxin; Wu, Zhongqing; Nan, Xiaoyun; Huang, Fang. "First-principles calculations of equilibrium barium isotope fractionation among silicate minerals", Geochimica et Cosmochimica Acta, 360, 163-174.
104. Zhang, Baolong; Ni, Sidao; Wu, Wenbo; Shen, Zhichao; Wang, Wenzhong; Sun, Daoyuan; Wu, Zhongqing. "Small-scale layered structures at the inner core boundary", Nature Communications, 14, 6362.
103. Wang, Dong; Wu, Zhongqing; Deng, Xin. "Thermal conductivity of Fe-bearing bridgmanite and post-perovskite: Implications for the heat flux from the core", Earth and Planetary Science Letters, 621, 118368.
102. Deng, Xin; Xu, Yinhan; Hao, Shangqin; Ruan, Youyi; Zhao, Yajie; Wang, Wenzhong; Ni, Sidao; Wu, Zhongqing. "Compositional and thermal state of the lower mantle from joint 3D inversion with seismic tomography and mineral elasticity", Proceedings of the National Academy of Sciences, 120 (26).
101. Chen, Bowen; Wang, Wenzhong; Wu, Zhongqing; Wu, Xiaoping. "First-principles investigation on diffusion in stishovite and CaCl2-type silica: Implication for MORB viscosity in the lower mantle", Earth and Planetary Science Letters, 615, 118198.
100. Song, Jian; Qian, Wangsheng; Hao, Shangqin; Wang, Wenzhong; Sun, Daoyuan; Wu, Zhongqing. "Elasticity of high-pressure clinoenstatite under mantle conditions: Implications for the origin of the X-discontinuity", Science China Earth Sciences, 66.
99. 张瑜; 宋建; 吴忠庆. "机器学习在矿物结构搜索及性质预测方面的应用", 矿物岩石地球化学通报, 42.
98. Wang, Wenzhong; Wu, Zhongqing; Huang, Shichun; Huang, Fang. "First-principles investigation of equilibrium magnesium isotope fractionation among mantle minerals: Review and new data", Earth-Science Reviews, 237, 104315.
97. Deng, Xin; Song, Jian; Qian, Wangsheng; Wu, Zhongqing. "Seismic signals induced by the Metasomatism of mantle wedge by siliceous melts: Insights from the elasticity of orthopyroxene at high pressure and temperature", Tectonophysics, 846, 229681.
2022
96. Wang, Dong; Wu, Zhongqing; Deng, Xin. "Thermal Conductivity of Hydrous Wadsleyite Determined by Non-Equilibrium Molecular Dynamics Based on Machine Learning", Geophysical Research Letters, 49 (22).
95. Song, Zijun; Wu, Zhongqing; Wang, Wenzhong; Hao, Shangqin; Sun, Daoyuan. "Elasticity of Phase H Under the Mantle Temperatures and Pressures: Implications for Discontinuities and Water Transport in the Mid-Mantle", Journal of Geophysical Research: Solid Earth, 127 (11).
94. Wu, Zhongqing; Zhao, Guochun. "Hydrous plumes in the Archean and the origin of continents", Science Bulletin, 67 (20): 2023-2025.
93. Deng, Xin; Luo, Chenxing; Wentzcovitch, Renata M.; Abers, Geoffrey A.; Wu, Zhongqing. "Elastic Anisotropy of Lizardite at Subduction Zone Conditions", Geophysical Research Letters, 49 (18).
92. Xiao, Zicong; Zhou, Chen; Kang, Jinting; Wu, Zhongqing; Huang, Fang. "The factors controlling equilibrium inter-mineral Ca isotope fractionation: Insights from first-principles calculations", Geochimica et Cosmochimica Acta, 333, 373-389.
91. Zhao, Yajie; Wu, Zhongqing; Hao, Shangqin; Wang, Wenzhong; Deng, Xin; Song, Jian. "Elastic properties of Fe-bearing Akimotoite at mantle conditions: Implications for composition and temperature in lower mantle transition zone", Fundamental Research, 2, 570-577.
90. Wang, Wenzhong; Wu, Zhongqing. "A first-principles study of water in wadsleyite and ringwoodite: Implication for the 520 km discontinuity", American Mineralogist, 107 (7): 1361-1368.
89. Liu, Cong; Wang, Junjie; Deng, Xin; Wang, Xiaomeng; Pickard, Chris J.; Helled, Ravit; Wu, Zhongqing; Wang, Huitian; Xing, Dingyu; Sun, Jian. "Partially Diffusive Helium-Silica Compound under High Pressure", Chinese Physics Letters, 39, 076101.
88. Li, Yonghui; Wu, Zhongqing; Huang, Shichun; Wang, Wenzhong. "Pressure and concentration effects on intermineral calcium isotope fractionation involving garnet", Chemical Geology, 591, 120722.
2021
87. Kuhnel, W. Wilson; Jacobsen, Stein B.; Li, Yonghui; Ku, Yaray; Petaev, Michail I.; Huang, Shichun; Wu, Zhongqing; Wang, Kun. "High-Temperature Inter-Mineral Potassium Isotope Fractionation: Implications for K–Ca–Ar Chronology", ACS Earth and Space Chemistry, 5, 2740-2754.
86. Wang, Wenzhong; Li, Chunhui; Brodholt, John P.; Huang, Shichun; Walter, Michael J.; Li, Min; Wu, Zhongqing; Huang, Fang; Wang, Shuijiong. "Sulfur isotopic signature of Earth established by planetesimal volatile evaporation", Nature Geoscience, 14, 806-811.
85. Yuan, Ye; Sun, Daoyuan; Leng, Wei; Wu, Zhongqing. "Southeastward dipping mid-mantle heterogeneities beneath the sea of Okhotsk", Earth and Planetary Science Letters, 573, 117151.
84. Wang, Wenzhong; Li, Yunguo; Brodholt, John; Vočadlo, Lidunka; Walter, Michael J.; Wu, Zhongqing. "Strong shear softening induced by superionic hydrogen in Earth's inner core", Earth and Planetary Science Letters, 568, 117014.
83. Luo, Chenxing; Deng, Xin; Wang, Wenzhong; Shukla, Gaurav; Wu, Zhongqing; Wentzcovitch, Renata M. "cij: A Python code for quasiharmonic thermoelasticity", Computer Physics Communications, 267, 108067.
82. Wang, Wenzhong; Tschauner, Oliver; Huang, Shichun; Wu, Zhongqing; Meng, Yufei; Bechtel, Hans; Mao, Ho-Kwang. "Coupled deep mantle carbon-water cycle: Evidence from lower-mantle diamonds", The Innovation, 2 (2), 100117.
81. Wang, Wenzhong; Liu, Jiachao; Zhu, Feng; Li, Mingming; Dorfman, Susannah; Li, Jie; Wu, Zhongqing. "Formation of large low shear velocity provinces through the decomposition of oxidized mantle", Nature Communications, 12 (1), 1911.
80. Li, Yonghui; Li, Long; Wu, Zhongqing. "First-principles calculations of equilibrium nitrogen isotope fractionations among aqueous ammonium, silicate minerals and salts", Geochimica et Cosmochimica Acta, 297, 220-232.
79. Wang, Wenzhong; Liu, Jiachao; Yang, Hong; Dorfman, Susannah; Lv, Mingda; Li, Jie; Zhu, Feng; Zhao, Jiyong; Hu, Michael; Bi, Wenli; Alp, Ercan; Xiao, Yuming; Wu, Zhongqing; Lin, Jung-Fu. "Iron force constants of bridgmanite at high pressure: Implications for iron isotope fractionation in the deep mantle", Geochimica et Cosmochimica Acta, 294, 215-231.
78. Hsu, Han; Crisostomo, Christian; Wang, Wenzhong; Wu, Zhongqing. "Anomalous thermal properties and spin crossover of ferromagnesite (Mg,Fe)CO3", Physical Review B, 103 (5), 54401.
77. Wang, Wenzhong; Zhang, Han; Brodholt, John; Wu, Zhongqing. "Elasticity of hydrous ringwoodite at mantle conditions: Implication for water distribution in the lowermost mantle transition zone", Earth and Planetary Science Letters, 554, 116626.
76. Wang, Shuijiong; Wang, Wenzhong; Zhu, Jianming; Wu, Zhongqing; Liu, Jingao; Han, Guilin; Teng, Fangzhen; Huang, Shichun; Wu, Hongjie; Wang, Yujian; Wu, Guangliang; Li, Weihan. "Nickel isotopic evidence for late-stage accretion of Mercury-like differentiated planetary embryos", Nature Communications, 12 (1), 294.
75. Wang, Wenzhong; Wu, Zhongqing; Huang, Fang. "Equilibrium barium isotope fractionation between minerals and aqueous solution from first-principles calculations", Geochimica et Cosmochimica Acta, 292, 64-77.
2020
74. 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 Acta, 269, 540-553.
73. Wang, Wenzhong; Xu, Yinhan; Sun, Daoyuan; Ni, Sidao; Wentzcovitch, Renata M.; Wu, Zhongqing. "Velocity and density characteristics of subducted oceanic crust and the origin of lower-mantle heterogeneities", Nature Communications, 11 (1), 1-8.
72. Huang, Chuan; Leng, Wei; Wu, Zhongqing. "The Continually Stable Subduction, Iron‐Spin Transition, and the Formation of LLSVPs From Subducted Oceanic Crust", Journal of Geophysical Research: Solid Earth, 125 (1): e2019JB018262.
2019
71. 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.
70. Liu, Jiachao; Wang, Wenzhong; Yang, H.; Wu, Zhongqing; Hu, M.Y.; Zhao, J; Bi, W.; Alp, E.E.; Dauphas, N.; Liang, W.; Chen, B.; Lin, J.-F. "Carbon isotopic signatures of super deep diamonds mediated by iron redox chemistry", Geochemical Perspectives Letters, 10, 51-55.
69. Li, Yonghui; Wang, Wenzhong; Wu, Zhongqing; Huang, Shichun. "First-principles investigation of equilibrium K isotope fractionation among K-bearing minerals", Geochimica et Cosmochimica Acta, 264, 30-42.
68. 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.
67. Duan, Longyu; Wang, Wenzhong; Wu, Zhongqing; Qian, Wangsheng. "Thermodynamic and elastic properties of grossular at high pressures and high temperatures: A first‐principles study", Journal of Geophysical Research: Solid Earth, 124 (8), 7792-7805.
66. 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.
65. Zhang, Meng; Sun, Daoyuan; Wang, Yi; Wu, Zhongqing. "Fine Structure of the 660-km Discontinuity Beneath Southeastern China", Geophysical Research Letters, 46 (13), 7304-7314.
64. 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 Acta, 250, 117-129.
63. 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.
62. 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 Acta, 245, 374-384.
2018
61. 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.
60. Liu, Hao; Wang, Wenzhong; Jia, Xinghua; Leng, Wei; Wu, Zhongqing; Sun, Daoyuan. "The combined effects of post-spinel and post-garnet phase transitions on mantle plume dynamics", Earth and Planetary Science Letters, 496: 80-88.
59. 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.
58. Zou, Fan; Wu, Zhongqing; Wang, Wenzhong; Wentzcovitch, Renata M. "An Extended Semianalytical Approach for Thermoelasticity of Monoclinic Crystals: Application to Diopside", Journal of Geophysical Research: Solid Earth, 123 (9): 7629-7643.
57. 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", Journal of Geophysical Research: Solid Earth, 123.
56. Sun, Weidong; Hawkesworth, Chris J.; Yao, Chao; Zhang, Chanchan; Huang, Ruifang; Liu, Xi; Sun Xinlei; Ireland, Trevor; Song, Maoshuang; Ling, Mingxing; Ding, Xing; Zhang, Zhaofeng; Fan, Weiming; Wu, Zhongqing. "Carbonated mantle domains at the base of the Earth's transition zone", Chemical Geology, 478, 69-75.
2017
55. Qian, Wangsheng; Wang, Wenzhong; Zou, Fan; Wu, Zhongqing. "Elasticity of orthoenstatite at high pressure and temperature: Implications for the origin of low VP/VS zones in the mantle wedge", Geophysical Research Letters, 45.
54. Yang, Dapeng; Wang, Wenzhong; 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", Journal of Geophysical Research: Solid Earth, 122.
53. 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.
52. Liu, Jin; Hu, Qingyang; Kim, Duck Young; Wu, Zhongqing; Wang, Wenzhong; Xiao, Yuming; Chow, Paul; Meng, Yue; Prakapenka, Vitali B.; Mao, Ho-Kwang; Mao, Wendy L. "Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zone", Nature, 551, 494-497.
51. Wang, Wenzhong; Zhou, Chen; Qin,Tian; Kang, Jinting; Huang, Shichun; Wu, Zhongqing; Huang, Fang. "Effect of Ca content on equilibrium Ca isotope fractionation between orthopyroxene and clinopyroxene", Geochimica et Cosmochimica Acta, 219, 44-56.
50. 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 Acta, 208, 185-197.
49. Wu, Zhongqing; Wentzcovitch, Renata M. "Composition versus temperature induced velocity heterogeneities in a pyrolitic lower mantle", Earth and Planetary Science Letters, 457, 359-365.
48. Wu, Zhongqing; Lin, Feng. "Evaluation of Pt and Au pressure scales based on MgO absolute pressure scale", Science China Earth Sciences, 60, 114-123.
2016
47. 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.
46. 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: Solid Earth, 121 (9): 6462-6476.
45. Wu, Zhongqing. "Velocity structure and composition of lower mantle with spin crossover in ferropericlase", Journal of Geophysical Research: Solid Earth, 121 (4): 2304-2314.
44. Wu, Zhongqing; Wang, Wenzhong. "First-principles calculations of elasticity of minerals at high temperature and pressure", Science China Earth Sciences, 59, 1107-1137.
2015
43. 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.
42. Wu, Zhongqing; Mou, Weiwei; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya. "Vibrational and thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Comparison of exchange-correlation functionals in density functional theory", International Journal of Energetic Materials and Chemical Propulsion, 14 (6), 519-547.
41. 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.
40. Shukla, Gaurav; Wu, Zhongqing; Hsu, Han; Floris, Andrea; Cococcioni, Matteo; Wentzcovitch, Renata M. "Thermoelasticity of Fe2+-bearing bridgmanite", Geophysical Research Letters, 42 (6): 1741-1749.
39. Wu, Zhongqing; Huang, Fang; Huang, Sichun. "Isotope fractionation induced by phase transformation: First-principles investigation for Mg2SiO4", Earth and Planetary Science Letters, 409, 339-347.
38. Wu, Zhongqing. "Thermodynamic properties of wadsleyite with anharmonic effect", Earthquake science, 28 11-16.
2014
37. Feng, Chongqin; Qin, Tian; Huang, Shichun; Wu, Zhongqing; Huang, fang. "First-principles investigations of equilibrium calcium isotope fractionation between clinopyroxene and Ca-doped orthopyroxene", Geochimica et Cosmochimica Acta, 143, 132-142.
36. Huang, Fang; Wu, Zhongqing; Huang, Shichun; and Wu, Fei. "First-principles calculations of equilibrium silicon isotope fractionation among mantle minerals", Geochimica et Cosmochimica Acta, 140 509-520.
35. Wu, Zhongqing; Wentzcovitch, Renata M. "Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle", Proceedings of the National Academy of Sciences, 111 (29): 10468-10472.(This work is highlighted by Science)
34. Rui Yang, Wu, Zhongqing. "Elastic properties of stishovite and the CaCl2-type silica at the mantle temperature and pressure: An ab initio investigation", Earth and Planetary Science Letters, 404, 14-21.
2013
33. Wu, Zhongqing, Justo, João F., Wentzcovitch, Renata M. "Elastic Anomalies in a Spin-Crossover System: Ferropericlase at Lower Mantle Condition", Physical Review Letters, 110, 228501. (This work is highlighted by Science)
32. Huang, Fang, Chen, Lijuan, Wu, Zhongqing, Wang, Wei. "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.
31. Núñez-Valdez, Maribel; Wu, Zhongqing; Yu, Yonggang G.; Wentzcovitch, Renata M. "Thermal elasticity of (Fex,Mg1-x)2SiO4 olivine and wadsleyite", Geophysical Research Letters, 40 (2): 290-294.
2012
30. Núñez-Valdez, Maribel; Wu, Zhongqing; Yu, Yonggang G.; Revenaugh, Justin; Wentzcovitch, Renata M. "Thermoelastic properties of ringwoodite (Fex,Mg1-x)2SiO4: Its relationship to the 520 km seismic discontinuity", Earth and Planet Science Letters, 351, 115-122.
2011
29. Wu, Zhongqing; Wentzcovitch, Renata M. "Quasiharmonic thermal elasticity of crystals: An analytical approach", Physical Review B, 83, 184115.
28. Wu, Zhongqing; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya. " Vibrational and thermodynamic properties of β- HMX: a first-principles investigation", Journal of Chemical Physics, 134, 204509.
27. Wu, Zhongqing; Vashishta, Priya; Kalia, Rajiv K.; Nakano, Aiichiro. "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.
26. Shahnas, M. H.; Peltier, W. R.; Wu, Zhongqing; Wentzcovitch, Renata M. "The high-pressure electronic spin transition in iron: Potential impacts upon mantle mixing", Journal of Geophysical Research: Solid Earth, 116, B08205.
2010
25. Wu, Zhongqing. "Calculating the anharmonic free energy from first principles",Physical Review B, 81, 172301.
24. Wentzcovitch, Renata M.; Yu, Yonggang G.; Wu, Zhongqing. "Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory", Reviews in Mineralogy & Geochemistry, 71 (1): 59-98.
23. Wentzcovitch, Renata M.; Yu, Yonggang G.; Wu, Zhongqing. "First Principles Quasiharmonic Thermoelasticity of Mantle Minerals", Reviews in Mineralogy & Geochemistry, 71 (1): 99-128.
22. Hsu, Han; Umemoto, Koichiro; Wu, Zhongqing; Wentzcovitch, Renata M. "Spin-State Crossover of Iron in Lower-Mantle Minerals: Results of DFT plus U Investigations", Reviews in Mineralogy & Geochemistry, 71 (1): 169-199.
21. Shimojo, F.; Wu, Zhongqing; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya. "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.
2009
20. Wu, Zhongqing; Justo, João F.; da Silva, C. R. S.; de Gironcoli, S.; Wentzcovitch, Renata M. "Anomalous thermodynamics properties of ferropericlase throughout its spin crossover transition", Physical Review B, 80, 014409.
19. Wu, Zhongqing; Wentzcovitch, Renata M. "Effective semiempirical ansatz for computing anharmonic free energies", Physical Review B, 79, 104304.
18. Wentzcovitch, Renata M.; Justo, João F.; Wu, Zhongqing; 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, 106:8447-8452.
2008
17. Yu, Yonggang G.; Wu, Zhongqing; Wentzcovitch, Renata M. "α–β–γ transformations in Mg2SiO4 in Earth's transition zone", Earth and Planet Science Letters, 273, 115-122.
16. Wu, Zhongqing; Wentzcovitch, Renata M.; Umemoto, Koichiro; Li, Baosheng; Hirose, Kei; Zheng, Jincheng. "Pressure-volume-temperature relations in MgO: An ultrahigh pressure-temperature scale for planetary sciences applications", Journal of Geophysical Research, 113, B6.
15. Sun, Tao; Umemoto, Koichiro; Wu, Zhongqing; Zheng, Jincheng; Wentzcovitch, Renata M. "Lattice dynamics and thermal equation of state of platinum", Physical review B, 78, 024304.
14. Yu, Jie; Wu, Zhongqing; Liu, Zhirong; Yan, Qimin; Wu, Jian; Duan, Wenhui. "Phase diagram of ferroelectric BaTiO3 ultrathin films under open-circuit conditions", Journal of Physics: Condensed Matter, 20, 135203.
2007
13. Wu, Zhongqing; Wentzcovitch, Renata M. "Vibrational and thermodynamic properties of wadsleyite: a density functional study", Journal of Geophysical Research, 112, B12.
12. Wu, Zhongqing; Duan, Wenhui; Huang, Ningdong; Wu, Jian; Gu, Binglin. "Self-organization nanodomain structure in ferroelectric ultrathin films", Nanotechnology, 18, 325703.
11. Wu, Zhongqing; Huang, Ningdong; Liu, Zhirong; Wu, Jian; Duan, Wenhui; Gu, Binglin. "Unusual vortex structure in ultrathin Pb(Zr0.5Ti0.5)O3 films", Journal of Applied Physics, 101, 014112.
2001-2006
10. Wu, Zhongqing; Huang, Ningdong; Wu, Jian; Duan, Wenhui; Gu, Binglin. "Phase diagram of ultrathin Pb(Zr0.5Ti0.5)O3 films under strain", Applied Physics Letters, 86, 202903 (2005).
9. Wu, Zhongqing; Duan, Wenhui; Wu, Jian; Gu, Binglin; Zhang, Xiaowen. "Dielectric properties of relaxor ferroelectric films", Journal of Applied Physics, 98, 094105 (2005).
8. Wu, Zhongqing; Huang, Ningdong; Liu, Zhirong; Wu, Jian; Duan, Wenhui; Gu, Binglin; Zhang, Xiaowen. "Ferroelectricity in Pb(Zr0.5Ti0.5)O3 thin films: Critical thickness and 180° stripe domains", Physical Review B, 70, 104108 (2004).
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