上海硅酸盐所  |  中国科学院  
首 页
 
计算材料物理与材料设计
科研项目
研究方向
学术论文
客座教授
课题组成员
招聘启事
课题组活动
友情链接
学术论文 当前位置：首页> 研究领域>超微结构设计及新材料探索>陶瓷材料智能化研究部>计算材料物理与材料设计>学术论文

2015年 2014年 2013年 2012年 2011年 2010年 2009年 2008年 2007年 2006年及更早

2015年

  1. Jinzhen Zhu, Fan Wang, Beizhou Wang, Jianjun Liu*, Wenqing Zhang, Zhaoyin Wen, “Surface Acidity as Descriptor of Catalytic Activity for Oxygen Evolution Reaction in Li-O2 Battery”, J Am. Chem. Soc., 2015, 137 (42) 13572-13579
  2. Jinzhen Zhu, Xiaodong Ren, Jianjun Liu*, Wenqing Zhang, Zhaoyin Wen, “Unraveling Catalytic Mechanism of Co3O4 for Oxygen Evolution Reaction in Li-O2 Battery”, ACS Catalysis, 2015, 5 (1) 73-81
  3. Shi Chen, Jianjun Liu*, Hongjie Luo, Yanfeng Gao, “A Calculation Evidence for Staged Mott and Peierls Transitions in VO2 Revealed by Mapping Reduced-Dimension Potential Energy Surface”, J Phys. Chem. Lett., 2015, 6 (18) 3650-3656
  4. Lili Xi*, Yuting Qiu, Xun Shi, Wenqing Zhang, Lidong Chen, David J. Singh, and Jihui Yang, “Defect-enhanced void filling and novel filled phases of open-structure skutterudites”, Chem. Commun., 2015, 51 (54) 10823-10826
  5. Lihua Wu, Jiong Yang, Miaofang Chi, Shanyu Wang, Ping Wei, Wenqing Zhang,* Lidong Chen, Jihui Yang, “Enhanced Thermoelectric Performance in Cu-Intercalated BiTeI by Compensation Weakening Induced Mobility Improvement”, Scientific Reports, 2015, 5 (14) 14319
  6. Wujie Qiu, Xuezhi Ke*, Lili Xi, Lihua Wu, Jiong Yang and Wenqing Zhang, “Diverse lattice dynamics in ternary Cu-Sb-Se compounds”, Scientific Reports, 2015, 5 (13) 13643
  7. Youwei Wang, Yubo Zhang, Peihong Zhang, Wenqing Zhang*, “High intrinsic carrier mobility and photon absorption in the perovskite CH3NH3PbI3”, Phys. Chem. Chem. Phys., 2015, 17 (17) 11516-11520
  8. Yubo Zhang, Lili Xi, Youwei Wang, Jiawei Zhang, Peihong Zhang*, Wenqing Zhang*, “Electronic properties of energy harvesting Cu-chalcogenides: p-d hybridization and d-electron localization”, Comput. Mater. Sci., 2015, 108 (8) 239-249
  9. Lili Xi, Yuting Qiu, Shan Zheng, Xun Shi, Jiong Yang, Lidong Chen, David J. Singh, Jihui Yang*, and Wenqing Zhang*, “Complex doping of group 13 elements In and Ga in caged skutterudite CoSb3”, Acta. Mater., 2015, 85 (1) 112-121
  10. ZuoSheng Li, Beizhou Wang, Chilin Li, Jianjun Liu*, Wenqing Zhang, “Hydrogen-Bonding-Mediated Structural Stability and Electrochemical Performance in Iron Fluoride Cathode Materials”, J. Mater. Chem. A, 2015, 3 (31) 16222-16228
  11. Xiaodong Ren, Beizhou Wang, Jinzhen Zhu, Jianjun Liu*, Wenqing Zhang and Zhaoyin Wen “The doping effect on the catalytic activity of graphene for oxygen evolution reaction in a lithium–air battery: a first-principles study”, Phys. Chem. Chem. Phys., 2015, 17 (22) 14605-14612
  12. Jinzhen Zhu, Beizhou Wang, Jianjun Liu*, Huanwen Chen, “Theoretical studies of a 3D-to-planar structural transition in SinAl5?n+1, 0, ?1 (n = 0–5) clusters”, RSC Advances, 2015, 5 (18) 13923-13929
  13. 席丽丽*，邱玉婷，史迅，杨炯，陈立东，杨继辉，张文清，”CoSb3基方钴矿化合物的Ga, In掺杂及相关复杂缺陷的研究”, 中国材料进展, 2015, 34 (1) 41-49
  14. Jianjun Liu, “Advanced Materials for Renewable Hydrogen Production, Storage and Utilization”, Edited by Jianjun Liu, ISBN 978-953-51-2219-7, 144 pages, 2015, Publisher: InTech　　

2014年

  1. Jiawei Zhang, Ruiheng Liu, Nian Cheng, Yubo Zhang, Jihui Yang, Ctirad Uher, Xun Shi*, Lidong Chen*, and Wenqing Zhang*, “High-Performance Pseudocubic Thermoelectric Materials from Non-Cubic Chalcopyrite Compounds”,  Adv. Mater., 26 (2014), 3848-3853.   
  2. Wujie Qiu, Lili Xi, Ping Wei, Xuezhi Ke*, Jihui Yang*, and Wenqing Zhang*, “Part-Crystalline Part-Liquid State and Rattling-Like Thermal Damping in Materials with Chemical-Bond Hierarchy”, Proceedings of the National Academy of Sciences of the United States of America, 111 (2014), 15031-15035.     
  3. Yongcheng Liang*, Xun Yuan, Yanfeng Gao, Wenqing Zhang, Peihong Zhang, “Phonon-Assisted Crossover from a Nonmagnetic Peierls Insulator to a Magnetic Stoner Metal”, Phys. Rev. Lett., 113 (2014) 176401  
  4. Lihua Wu, Jiong Yang, Shanyu Wang, Ping Wei, Jihui Yang*, Wenqing Zhang, and Lidong Chen, “Two-dimensional thermoelectrics with Rashba spin-split bands in bulk BiTeI”, Phys. Rev. B, 90 (2014) 195210  
  5. Fuming Du, Xiaodong Ren, Jiong Yang, Jianjun Liu*, Wenqing Zhang, “Structures, Thermodynamics, and Li+ Mobility of Li10GeP2S12: A First-Principles Analysis”, J. Phys. Chem. C, 118 (2014), 10590–10595.   
  6. Xiaodong Ren, Jinzhen Zhu, Fuming Du, Jianjun Liu*, Wenqing Zhang,   “B-Doped Graphene as Catalyst To Improve Charge Rate of Lithium–Air Battery”, J. Phys. Chem. C, 118 (2014), 22412–22418.  
  7. Shi Chen, Jianjun Liu*, Lihua Wang, Hongjie Luo, and Yanfeng Gao*, “Unraveling Mechanism on Reducing Thermal Hysteresis Width of VO2 by Ti Doping: A Joint Experimental and Theoretical Study”, J. Phys. Chem. C, 118 (2014), 18938–18944   
  8. Lihua Wu, Jiong Yang, Shanyu Wang, Ping Wei, Jihui Yang*, Wenqing Zhang*, and Lidong Chen, “Thermopower enhancement in quantum wells with the Rashba effect”, Appl. Phys. Lett., 105 (2014), 202115    
  9. Youwei Wang, Yubo Zhang and Wenqing Zhang*, "First-principles study of the halide-passivation effects on the electronic structures of CdSe quantum dots", RSC Advances, 4 (2014), 19302-19309. 
  10. Yubo Zhang, Youwei Wang, Lili Xi, Ruihao Qiu, Xun Shi, Peihong Zhang*, Wenqing Zhang*, “Electronic structure of antifluorite Cu2X (X=S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U”, J. Chem. Phys., 140 (2014), 074702   
  11. Ruiheng Liu, Jung Young Cho, Jiong Yang, Wenqing Zhang, Lidong Chen*, “Thermoelectric Transport Properties of RyFe3NiSb12 (R=Ba, Nd and Yb)”, J. Mater. Sci. Technol., 30 (11) (2014) 1134-1140 
  12. Yongcheng Liang*, Jiong Yang, Xun Yuan, Wujie Qiu, Zheng Zhong, Jihui Yang, Wenqing Zhang*, “Polytypism in superhard transition-metal triborides”, Scientific Report, 4 (2014)，5063  
  13. Yinglu Tang, Yuting Qiu, Lili Xi, Xun Shi*, Wenqing Zhang, Lidong Chen, Ssu-Ming Tseng, Sinn-wen Chen, G. Jeffrey Snyder*, “Phase diagram of In-Co-Sb system and thermoelectric properties of In-containing skutterudites”, Energy & Environmental Science, 7 (2014) 812-819 
  14. Ruihao Qiu, Faqiang Zhang, Shan Zheng, Yongxiang Li*, Wenqing Zhang*, “Structural stability in Aurivillius phases based on ab initio thermodynamics”, Journal of Physics and Chemistry of Solids, 75 (2014), 1088-1093   
  15. 张文清，“简单晶体结构的硒化锡单晶中实现高热电性能”，物理，43（2014）（6） 408 
2013年
  1. Huili Liu, Xun Yuan, Ping Lu, Xun Shi*, Fangfang Xu, Ying He, Yunshan Tang, Shengqiang Bai, Wenqing Zhang*, Lidong Chen*, Yue Lin, Lei Shi, He Lin, Xingyu Gao, Xingmin Zhang, Hang Chi, and Ctirad Uher, “Ultrahigh Thermoelectric Performance by Electron and Phonon Critical Scattering in Cu2Se1-xIx”, Adv. Mater., 25 (2013) 6607–6612   
  2. Jin-Le Lan, Yao-Chun Liu, Bin Zhan, Yuan-Hua Lin*, Boping Zhang, Xun Yuan, Wenqing Zhang, Wei Xu, and C.-W. Nan*, “Enhanced Thermoelectric Properties of Pb-doped BiCuSeO Ceramics”, Adv. Mater., 25 (2013), 5086-5090 
  3. Yuting Qiu, Lili Xi, Xun Shi*, Pengfei Qiu, Wenqing Zhang*, Lidong Chen, James R. Salvador, Jung Y. Cho, Jihui Yang, Yuan-chun Chien, Sinn-wen Chen, Yinglu Tang, and G. Jeffrey Snyder*, “Charge-Compensated Compound Defects in Ga-containing Thermoelectric Skutterudites”, Adv. Funct. Mater., 23 (2013) 3194-3203 
  4. Xun Yuan, Wenqing Zhang*, and Peihong Zhang*, “Hole-lattice coupling and photoinduced insulator-metal transition in VO2”, Phys. Rev. B, 88 (2013) 035119 
  5. Jianjun Liu*, Lei Cheng, James Tryyel, Qingfeng Ge, “First-Principles Studies on Hydrogen Desorption Mechanism of MgnH2n (n = 3, 4)”, J. Phys. Chem. C, 117 (2013) 8099–8104   
  6. Jianjun Liu*, Wenqing Zhang, “Bilayer silicene with an electrically-tunable wide band gap”, RSC Advances, 3 (2013) 21943-21948 
  7. Yubo Zhang, Jiawei Zhang, Weiwei Gao, Tesfaye A. Abtew, Youwei Wang, Peihong Zhang*, Wenqing Zhang*, “Near-edge band structures and band gap of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U”, J. Chem. Phys., 139 (2013), 184706 
  8. Zhuo Chen, Jiong Yang*, Ruiheng Liu, Lili Xi, Wenqing Zhang, Jihui Yang, “Theoretical Study on Structural Stability of Fully Filled p-Type Skutterudites RETM4Sb12 (RE = Rare Earth; TM = Fe, Ru)”, J. Electron. Mater., 84 (2013) 2492-2497   
  9. Huili Liu, Xun Shi*, Melanie Kirkham, Hsin Wang, Qiang Li, Ctirad Uher, Wenqing Zhang*, Lidong Chen*, “Structure-transformation-induced abnormal thermoelectric properties in semiconductor copper selenide”, Mater. Lett., 93 (2013)121-142 
  10. Pengfei Qiu, Xun Shi, Yuting Qiu, Xiangyang Huang, Shun Wan, Wenqing Zhang, Lidong Chen, and Jihui Yang, “Enhancement of thermoelectric performance in slightly charge-compensated CeyCo4Sb12 skutterudites”, Appl. Phys. Lett., 103 (2013) 062103 
  11. Lei Dai, Shi Chen, Jianjun Liu, Yanfeng Gao, Jiadong Zhou, Zhang Chen, Chuanxiang Cao, Hongjie Luo and Minoru Kanehira “F-doped VO2 nanoparticles for thermochromic energy-saving foils with modified color and enhanced solar-heat shielding ability” Phys. Chem. Chem. Phys., 15 (2013) 11723-11729  IF：3.829   1463-9076 
  12. Shi Chen, Lei Dai, Jianjun Liu, Yanfeng Gao, Xinling Liu, Zhang Chen, Jiadong Zhou, Chuanxiang Cao, Penggang Han, Hongjie Luo and Minoru Kanahira, “The visible transmittance and solar modulation ability of VO2 flexible foils simultaneously improved by Ti doping: an optimization and first principle study”, Phys. Chem. Chem. Phys., 15 (2013) 17537-17543 
  13. Yongcheng Liang, Yanpeng Gou, Xun Yuan, Zheng Zhong, Wenqing Zhang, “Unexpectedly hard and highly stable WB3 with a noncompact structure”, Chemical Physics Letters, 580 (2013) 48-52   
  14. Yongcheng Liang, Zheng Zhong, Wenqing Zhang, “Thermodynamic criterion for designing superhard transition-metal borides with ultimate boron content”, Computational Materials Science, 68 (2013) 222-228  
  15. 宋君强，史迅*，张文清*，陈立东，“热电材料的热输运调控及其在微型器件中的应用”，物理，42（2013）112-123 
  16. 杨炯，席丽丽，张文清，陈立东，王冬，帅志刚，“基于理论计算的能带调控及热电材料设计”，纳米机构与性能的理论计算及模拟，帅志刚，夏钶等著，科学出版社，2013-1 

2012年

  1.  Huili Liu, Xun Shi, Fangfang Xu, Linlin Zhang, Wenqing Zhang*, Lidong Chen*, Qiang Li, Ctirad Uher, Tristan Day and G. Jeffrey Snyder, “Copper ion liquid-like thermoelectrics”, Nature Materials, 11 (2012), 422-425.
  2. Ruiheng Liu, Lili Xi, Huili Liu, Xun Shi, Wenqing Zhang, Lidong Chen, “Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure”, Chem. Comm., 48 (2012) 3818-3820.
  3. Lili Xi, Yubo Zhang, Xiaoya Shi, Jiong Yang, Xun Shi, Lidong Chen, and Wenqing Zhang*, “Chemical bonding, conductive network, and thermoelectric performance of the ternary semiconductors Cu2SnX3 (X = Se, S) from first principles”, Phys. Rev. B 86 (2012), 155201. 
  4. B.C. Shih, Y.B. Zhang, W. Zhang* and P.H. Zhang*, “Screened Coulomb interaction of localized electrons in solids from first principles”, Phys. Rev. B 85 (2012), 045132.
  5. Bi-Ching Shih, Tesfaye A. Abtew, Xun Yuan, Wenqing Zhang, and Peihong Zhang, “Screened Coulomb interactions of localized electrons in transition metals and transition-metal oxides” Phys. Rev. B, 86 (2012), 165124
  6. Xun Yuan, Yubo Zhang, Tesfaye A. Abtew, Peihong Zhang, and Wenqing Zhang, “VO2: Orbital competition, magnetism, and phase stability”, Phys. Rev. B, 86 (2012), 235103
  7. Pengfei Qiu, Ruiheng Liu, Jiong Yang, Xun Shi, Xiangyang Huang, Wenqing Zhang, Lidong Chen, “Thermoelectric properties of Ni-doped CeFe4Sb12 skutterudites”, J. Appl. Phys., 111(2012) 023705
  8. Yubo Zhang, Xiudong Sun*, Peihong Zhang*, Xun Yuan, Fuqiang Huang, Wenqing Zhang*, “Structural properties and quasiparticle band structures of Cu-based quaternary semiconductors for photovoltaic applications”, J. Appl. Phys., 111 (2012) 063709
  9. Yubo Zhang, Xun Yuan, Xiudong Sun*, Wenqing Zhang*, “Quasiparticle band structures of II-VI semiconductors containing semicore states in the G(0)W(0)(LDA + U) approach”, Solid State Comm., 152 (2012), 588-592.
  10. Yubo Zhang, Shan Zheng; Xiudong Sun*, Wenqing Zhang*, “Strong excitonic effect in organic-inorganic hybrid crystals”, Solid State Commun., 152 (2012), 1259-1262
  11. Hongtao Li, Meng Li, Yiwen Wu, Hui Zhou, Xiaohong Wu, Zhixiu Zhu, Chen Li, Lingxun Xu, Jing Ji, Yi Hua, Taichao Su, Chengchang Ji, Wenqing Zhang*, “Site occupation behavior of sulfur and phosphorus in NiAl, TiAl and FeAl”, Intermetallics 28 (2012) 156-163
  12. Jiong Yang, Xun Shi, Wenqing Zhang, Lidong Chen, Jihui Yang, “Ab Initio-Based Band Engineering and Rational Design of Thermoelectric Materials”, Materials, Preparation, and Characterization in Thermoelectrics, Edited by D. M. Rowe, CRC Press, 2012

2011年

  1. Xun Shi, Jiong Yang, James R. Salvador, Miaofang Chi, Jung Y Cho, Hsin Wang, Shengqiang Bai, Jihui Yang,* Wenqing Zhang,* and Lidong Chen*, “Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports”, J. Am. Chem. Soc., 133 (20) (2011) 7837-7846.
  2. Yubo Zhang, Xun Yuan, Xiudong Sun, Bi-Ching Shih, Peihong Zhang, and Wenqing Zhang, “Comparative study of structural and electronic properties of Cu-based multinary semiconductors”, Physical Review B, 84 (2011), 075127
  3. Yongcheng Liang, Xun Yuan and Wenqing Zhang, “Thermodynamic identification of tungsten borides”, Physical Review B, 83 (2011) 220102(R)
  4. Jiong Yang, P. Qiu, R. Liu, L. Xi, S. Zheng, W. Zhang*, L. Chen, D. J. Singh, Jihui Yang, “Trends in electrical transport of p-type skutterudites RFe4Sb12 (R = Na, K, Ca, Sr, Ba, La, Ce, Pr, Yb) from first-principles calculations and Boltzmann transport theory”, Physical Review B, 84 (2011) 235205
  5. Li-ya Zhu, Jiong Yang, Li-li Xi, Xun Yuan and Wen-qing Zhang*, “Effect of disorder on the magnetic properties of a partially filled skutterudite”, J. Phys.: Condens. Matter., 23 (2011) 416002 (1-8)
  6. Yongcheng Liang, Xun Yuan and Wenqing Zhang, “Ultrastiffness and metallicity of rhenium nitrides”, J. Appl. Phys., 109 (2011) 053501
  7. P. F. Qiu, J. Yang, R. H. Liu, X. Shi*, X. Y. Huang, G. J. Snyder, W. Zhang, and L. D. Chen, “High-temperature electrical and thermal transport properties of fully filled skutterudites RFe4Sb12 (R=Ca, Sr, Ba, La, Ce, Pr, Nd, Eu, and Yb)” J. Appl. Phys., 109 (6) (2011), 063713
  8. Xun Shi, Shengqiang Bai, Lili Xi, Jiong Yang, Wenqing Zhang, Lidong Chen, Jihui Yang, “Realization of high thermoelectric performance in n-type partially filled skutterudites”, J. Mater. Res., 26 (2011) 1745-1755
  9. Zhen Xiong, Lili Xi, Juan Ding, Xihong Chen, Xiangyang Huang, Hui Gu, Lidong Chen, and Wenqing Zhang*, “Thermoelectric nanocomposite from the metastable void filling in caged skutterudite” J. Mater. Res., 26 (2011) 1848-1856
  10. Hong-Tao Li, Lian-Feng Chen, Xun Yuan, Wen-Qing Zhang*, John R. Smith and Anthony G. Evans, “Interfacial Stoichiometry and Adhesion at Metal/a-Al2O3 Interfaces”, J. Am. Ceram. Soc., 94 (1) (2011) S154-S159
  11. Hongtao Li, Wenqing Zhang*, and John R. Smith, “Advances in ab initio thermodynamic studies on metal/oxide interfaces”, Phys. Status Solidi A, 208 (5) (2011) 1166-1173
  12. Man Wang, Peisheng Wang, Shuhong Liu, Yong Du, Honghui Xu and Wenqing Zhang, “Experimental investigation and thermodynamic modeling of the Mg–Si–Zn system”, CALPHAD, 35 (2011) 183–190
  13. Jiong Wang, Honghui Xu, Shunli Shang, Lijun Zhang, Yong Du*, Wenqing Zhang, Shuhong Liu, Peisheng Wang, Zi-Kui Liu, “Experimental investigation and thermodynamic modeling of the Cu–Si–Zn system with the refined description for the Cu–Zn system”, CALPHAD, 35 (2011) 191–203
  14. R. H. Liu, J. Yang*, X. H. Chen, X. Shi, L. D. Chen, and C. Uher, “p-Type skutterudites RxMyFe3CoSb12 (R, M=Ba, Ce, Nd, and Yb): Effectiveness of double-filling for the lattice thermal conductivity reduction”, Intermetallics, 19 (2011)1747-1751
  15. 席丽丽，杨炯，史迅，张文清*，陈立东，杨继辉，“填充方钴矿热电材料：从单填到多填”，中国科学，41(6) (2011) 706-728
  16. 史迅，席丽丽，杨炯，张文清*，陈立东，“热电材料研究中的基础物理问题”，物理，40 (11) (2011)，710-718

top

2010年

 

  1. Qin Yao, Lidong Chen*, Wenqing Zhang, Shengcong Liufu, and Xihong Chen, “Enhanced thermoelectric performance of single-walled carbon nanotubes/polyaniline hybrid nanocomposites”, ACS Nano, 4 (2010) (4) 2445-2451.
  2. Tao Yao, Xiaodong Zhang, Zhihu Sun, Shoujie Liu, Yuanyuan Huang, Yi Xie*, hangzheng Wu, Xun Yuan, Wenqing Zhang, Ziyu Wu*, Guoqiang Pan, Fengchun Hu, Lihui Wu, Qinghua Liu, Shiqiang Wei*, “Understanding the nature of the kinetic process in a VO2 metal-insulator transition”, Phys. Rew. Lett., 105 (2010) 226405
  3. Xun Shi, Jiong Yang, Shengqiang Bai, Jihui Yang*, Hsin Wang, Miaofang Chi, James R. Salvador, Wenqing Zhang*, Lidong Chen*, Winnie Wong-Ng, “On the design of high efficiency thermoelectric clathrates through a systematic cross-substitution of framework elements”, Adv. Funct. Mater., 20 (2010) 755-763.
  4. Lili Xi, Jiong Yang, Caifei Lu, Zhigang Mei, Wenqing Zhang*, Lidong Chen, “Systematic study of the multiple-element filling in caged skutterudite CoSb3”, Chem. Mater., 22 (2010) 2384-2394.
  5. Xiaoya Shi, Lili Xi, Jing Fan, Wenqing Zhang*, Lidong Chen*, “Cu-Se Bond Network and Thermoelectric Compounds with Complex Diamondlike Structure”, Chem. Mater., 22 (2010), 6029-6031.
  6. I. K. Dimitrov*, M. E. Manley, S. M. Shapiro, J. Yang, W. Zhang, L. D. Chen, Q. Jie, G. Ehlers, A. Podlesnyak, J. Camacho, Qiang Li*, “Einstein modes in the phonon density of states of the single-filled skutterudite Yb0.2Co4Sb12”, Phys. Rew. B, 82 (2010) 174301.
  7. Yongcheng Liang*, Xun Yuan, Wenqing Zhang, “The effect of magnetostructural coupling on mechanical behaviors in CrN”, Solid State Commun., 150 (2010), 2045-2048.
  8. Shengqiang Bai, Xiangyang Huang, Lidong Chen*, Wenqing Zhang, Xueying Zhao, Yanfei Zhou, “Thermoelectric properties of n-type SrxMyCo4Sb12 (M = Yb, Ba) double-filled skutterudites”, Appl. Phys. A-Mater, 100 (2010) 1109-1114.
  9. Pengfei Qiu, Jiong Yang*, Xiangyang Huang, Xihong Chen, Lidong Chen, “Effect of antisite defects on band structure and thermoelectric performance of ZrNiSn half-Heusler alloys”, Appl. Phys. Lett., 96 (2010) 152105.
  10. Lili Xi, Wenqing Zhang*, Lidong Chen, Jihui Yang, “Filled Skutterudites: from single to multiple filling”, J. Kor. Ceram. Soc., 47 (2010) 54-60.

top

2009年

  1. Lili Xi, Jiong Yang, Wenqing Zhang, Lidong Chen, and Jihui Yang, “Anomalous Dual-Element Filling in Partially Filled Skutterudites”, J. Am. Chem. Soc., 131 (2009), 5560-5563.
  2. Hongtao Li, Jiwei Feng, Wenqing Zhang, Wan Jiang, Hui Gu, John R. Smith, Ab initio thermodynamic study of the structure and chemical bonding of a b-Ni1−xAlx/a-Al2O3 interface, Phys. Rev. B, 80 (2009), 205422
  3. Yongcheng Liang，Wenqing Zhang，Jianzhi Zhao，Lianfenga Chen, Superhardness, stability, and metallicity of diamondlike BC5: Density functional calculations, Phys. Rev. B, 80 (2009), 113401
  4. Y. Z. Pei, J. Yang, L. D. Chen, W. Q. Zhang, J. R. Salvador, “Improving thermoelectric performance of caged compounds through light-element filling”, Appl. Phys. Lett., 95 (2009) 042101.
  5. X. W. Hou, Y. F. Zhou, L. Wang, W. B. Zhang, W. Q. Zhang, L. D. Chen, “Growth and thermoelectric properties of Ba8Ga16Ge30 clathrate crystals”, J. Alloy. Compd., 482 (2009) 544-547.
  6. S. Q. Bai, Y. Z. Pei, L. D. Chen, W. Q. Zhang, X. Y. Zhao, “Enhanced thermoelectric performance of dual-element-filled skutterudites BaxCeyCo4Sb12”, Acta Mater., 57 (2009) 3135-3139.
  7. J. Yang, L. Xi, W. Zhang, L. D. Chen, J. Yang, “Electrical transport properties of filled CoSb3 skutterudites: a theoretical study”, J. Electronic Mater., 38 (2009) 1397-1401.

 

 

 

2008年

  1. Jiong Yang, Huanming Li, Ting Wu, Wenqing Zhang, Lidong Chen, and Jihui Yang, “Evaluation of Half-Heusler Compounds as Thermoelectric PE Materials Based on the Calculated Electrical Transport Properties”, Adv. Funct. Mater., 18 (2008) 2880-2888.
  2. Z. G. Mei, J. Yang, Y. Z. Pei, W. Q. Zhang, L. D. Chen, “Alkali-metal-filled CoSb3 skutterudites as thermoelectric materials: theoretical study”, Phys. Rev. B, 77 (2008) 045202
  3. X. Shi, H. Kong, C.-P. Li, C. Uher, J. Yang, J. R. Salvador, H. Wang, L. Chen, W. Zhang, “Low thermal conductivity and high thermoelectric figure of merit in n-type BaxYbyCo4Sb12 double-filled skutterudites” , Appl. Phys. Lett., 89 (2008) 182101 (1-3).
  4. X. Shi, W. Q. Zhang, L. D. Chen, C. Uher, “Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example”, Int. J. Mater. Res., 99 (2008) 638-643.
  5. X. Shi, W. Q. Zhang, L. D. Chen, J. H. Yang, C. Uher, “Thermodynamic analysis of the filling fraction limits for impurities in CoSb3 based on ab initio calculations”, Acta Mater., 56 (2008) 1733-1740.
  6. Y. Z. Pei, S. Q. Bai, X. Y. Zhao, W. Zhang, L. D. Chen, “Thermoelectric properties of EuyCo4Sb12 filled skutterudites”, Solid State Sci., 10 (2008) 1422-1428.

top

2007年

  1. X. Shi, W. Zhang, L. D. Chen, J. Yang, C. Uher, “Theoretical study of the filling fraction limits for impurities in CoSb3”, Phys. Rev. B, 75 (2007) 235208.
  2. Jihui Yang, Wenqing Zhang, Shengqiang Bai, Zhigang Mei and Lidong Chen, “Dual-frequency resonant phonon scattering in BaxRyCo4Sb12 (R=La, Ce, and Sr)”, Appl. Phys. Lett., 90 (2007) 192111.
  3. X. Shi, Z. Zhou, W. Zhang, L. D. Chen, J. Yang, and C. Uher, “Solid solubility of Ir and Rh at the Co sites of skutterudites”, J. Appl. Phys., 101 (2007) 123525 (1-5).
  4. J. Yang, W. Zhang, S. Q. Bai, Z. Mei, and L. D. Chen, Dual-frequency resonant phonon scattering in BaxRyCo4Sb12 (R=La, Ce, and Sr), Appl. Phys. Lett. 90 (2007), 192111.
  5. Yong Du, Jiong Wang, Wenqing Zhang et al., Reassessment of the Al-Mn system and a thermodynamic description of the Al-Mg-Mn system, (Dedicated to Prof. Dr. Gunnar Eriksson on the occasion of his 65th birthday) Int. J. Mat. Res. 98 (2007), 9 .
  6. Patrice E.A. Turchia, Igor A. Abrikosovb, W. Zhang et al., Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology，Calphad 31 (2007), 4.
  7. J. Yang and W. Zhang, Structural stability of Se and Te nanowires，Acta Phys. Sin. 56 (2007)，07.
  8. J. Yang, Z. G. Mei, L. Xi, W. Zhang and L. D. Chen, Electrical Transport Property Calculation an Rational Search for New Thermoelectric Materials，Proc. Int. Symp. EcoTopia Sci.
  9. 冯纪伟，张文清，江莞，Ag/Al2O3界面结构与O2分压关系的原子级热力学模拟，无机材料学报, 22 (2007), 1.

top

2006年及更早

  1. J. W. Feng, W. Zhang, et al., Interfaces between Al2O3 and \beta-Ni1-xAlx alloy: Complex structures and ab initio thermodynamics, Phys. Rev. Lett., 97 (2006), 246102 .
  2. Z. G. Mei, W. Zhang, L. D. Chen et al., Filling Fraction Limits for Rear-earth metals in CoSb3: An ab initio approach, Phys. Rev. B, 74 (2006), 153202 .
  3. W. Zhang, X. Shi, Z. G. Mei, L. D. Chen, Prediction of ultrahigh filling fraction limit for K in CoSb3, Appl. Phys. Lett., 89 (2006), 12105 .
  4. W. Zhang，Reconstruction and structural transition at metal/diamond interfaces, Int. J. Mat. Res., 97 (2006) 6.
  5. J. L. Zhao, W. Zhang, X. M. Li et al., Convergence of the formation energies of intrinsic point defects in wurtzite ZnO: first-principles study by projector augmented wave method, J. Phys.: Condens. Matter., 18 (2006) 1495–1508.
  6. X. Y. Zhao，X. Shi, L. D. Chen, W. Zhang, Synthesis and thermoelectric properties of Sr-filled skutterudite SryCo4Sb12，J. Appl. Phys., 95 (2006), 053711 .
  7. X. Shi, W. Zhang, L. D. Chen et al., Study on the Filling Fraction Limit of Impurities in CoSb3, Mater. Res. Soc. Symp. Proc., 886 (2006), 0886-F09-08.1.

 top

课题组更多论文发表请见：http://www.researcherid.com/rid/K-1236-2012
版权所有 © 中国科学院上海硅酸盐研究所  沪ICP备05005480号-1    沪公网安备 31010502006565号
地址：上海市长宁区定西路1295号　邮政编码：200050