计算材料科学与无机复合能量转换材料的微观设计

50825205
2008
E0205.无机非金属基复合材料
张文清
国家杰出青年科学基金
教授
中国科学院上海硅酸盐研究所
200万元
计算材料科学；纳米复合热电材料；能量转换材料；界面原子级热力学
2009-01至2012-12
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Comparative study of structural and electronic properties of Cu-based multinary semiconductors 期刊论文 Yubo Zhang;Xun Yuan;Xiudong Sun;Bi-Ching Shih;Peihong Zhang;Wenqing Zhang1
2 Quasiparticle band structures of II-VI semiconductors containing semicore states in the G(0)W(0)(LDA + U) approach 期刊论文 Zhang Yubo;Yuan Xun;Sun Xiudong;Zhang Wenqing
3 Quasiparticle band structures of IIVI semiconductors containing semicore states in the G 0W 0 (LDA + U) approach 期刊论文 Zhang, Yubo|Yuan, Xun|Sun, Xiudong|Zhang, Wenqing|
4 Systematic Study of the Multiple-Element Filling in Caged Skutterudite CoSb3 期刊论文 Xi Lili;Yang Jiong;Lu Caifei;Mei Zhigang;Zhang Wenqing;Chen Lidong
5 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 期刊论文 Yang jiong;Qiu Pengfei;Liu Ruiheng;Xi Lili;Zheng S.;Zhang Wenqing;Chen Lidong;Singh D. J.;Yang Jihui
6 On the Design of High-Efficiency Thermoelectric Clathrates through a Systematic Cross-Substitution of Framework Elements 期刊论文 Shi Xun;Yang Jiong.;Bai Shengqiang;Yang Jihui;Wang Hsin;Chi Miaofang;Salvador James R.;Zhang Wenqing;Chen Lidong;Wong-Ng Winnie
7 Effect of disorder on the magnetic properties of a partially filled skutterudite 期刊论文 Zhu Li-ya;Yang Jiong;Xi Li-li;Yuan Xun;Zhang Wen-qing
8 Effect of antisite defects on band structure and thermoelectric performance of ZrNiSn half-Heusler alloys 期刊论文 Qiu, Pengfei|Yang, Jiong|Chen, Lidong|Huang, Xiangyang|Chen, Xihong|
9 Improving thermoelectric performance of caged compounds through light-element filling 期刊论文 Pei Y. Z.;Yang Jiong;Chen L. D.;Zhang W.;Salvador J. R.;Yang Jihui
10 Einstein modes in the phonon density of states of the single-filled skutterudite Yb0.2Co4Sb12 期刊论文 Dimitrov, I. K.|Camacho, J.|Li, Qiang|Manley, M. E.|Shapiro, S. M.|Yang, J.|Zhang, W.|Chen, L. D.|Jie, Q.|Ehlers, G.|Podlesnyak, A.|
11 热电材料研究中的基础物理问题 期刊论文 史迅;席丽丽;杨炯;张文清;陈立东
12 High-temperature electrical and thermal transport properties of fully filled skutterudites RFe4Sb12 (R = Ca, Sr, Ba, La, Ce, Pr, Nd, Eu, and Yb) 期刊论文 Qiu Pengfei;Yang Jiong;Liu Ruiheng;Shi Xun;Huang Xangyang;Snyder G. J.;Zhang Wenqing;Chen Lidong
13 p-Type skutterudites R(x)M(y)Fe(3)CoSb(12) (R, M = Ba, Ce, Nd, and Yb): Effectiveness of double-filling for the lattice thermal conductivity reduction 期刊论文 Uher, Ctirad|Chen, Lidong|Liu, Ruiheng|Yang, Jiong|Chen, Xihong|Shi, Xun|
14 Advances in ab initio thermodynamic studies on metal/oxide interfaces 期刊论文 Li Hongtao;Zhang Wenqing;Smith John R.
15 Power factor enhancement in light valence band p-type skutterudites 期刊论文 Yang, Jiong1|Liu, R.2|Chen, Z.2|Xi, L.2|Yang, Jihui1|Zhang, W.2|Chen, L.2|
16 Copper ion liquid-like thermoelectrics 期刊论文 Liu Huili;Shi Xun;Xu Fangfang;Zhang Linlin;Zhang Wenqing;Chen Lidong;Li Qiang;Uher Ctirad;Day Tristan;Snyder G. Jeffrey
17 Structure-transformation-induced abnormal thermoelectric properties in semiconductor copper selenide 期刊论文 Liu Huili;Shi Xun;Kirkham Melanie;Wang Hsin;Li Qiang;Uher Ctirad;Zhang Wenqing;Chen Lidong
18 Chemical bonding, conductive network, and thermoelectric performance of the ternary semiconductors Cu2SnX3 (X = Se, S) from first principles 期刊论文 Xi L.;Zhang Y. B.;Shi X. Y.;Yang J.;Shi X.;Chen L. D.;Zhang W.;Yang Jihui;Singh D. J.
19 Realization of high thermoelectric performance in n-type partially filled skutterudites 期刊论文 Shi Xun;Bai Shengqiang;Xi Lili;Yang Jiong;Zhang Wenqing;Chen Lidong;Yang Jihui
20 Filled skutterudites: From single to multiple filling 期刊论文 Xi, Lili1, 3|Zhang, Wenqing1|Chen, Lidong1|Yang, Jihui2|
21 Anomalous Dual-Element Filling in Partially Filled Skutterudites 期刊论文 Xi Lili;Yang Jiong;Zhang Wenqing;Chen Lidong;Yang Jihui
22 Site occupation behavior of sulfur and phosphorus in NiAl, TiAl and FeAl 期刊论文 Li Hongtao;Li Meng;Wu Yiwen;Zhou Hui;Wu Xiaohong;Zhu Zhixiu;Li Chen;Xu Lingxun;Ji Jing;Hua Yi;Su Taichao;Ji Chengchang;Zhang Wenqing
23 VO2: Orbital competition, magnetism, and phase stability 期刊论文 Yuan Xun;Zhang Yubo;Abtew Tesfaye A.;Zhang Peihong;Zhang Wenqing
24 Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports 期刊论文 Shi Xun;Yang Jiong;Salvador James R.;Chi Miaofang;Cho Jung Y.;Wang Hsin;Bai Shengqiang;Yang Jihui;Zhang Wenqing;Chen Lidong
25 Ab initio thermodynamic study of the structure and chemical bonding of a beta-Ni1-xAlx/alpha-Al2O3 interface 期刊论文 Li Hongtao;Feng Jiwei;Zhang Wenqing;Jiang Wan;Gu Hui;Smith John R.
26 Charge-Compensated Compound Defects in Ga-containing Thermoelectric Skutterudites 期刊论文 Qiu Yuting;Xi Lili;Shi Xun;Qiu Pengfei;Zhang Wenqing;Chen Lidong;Salvador James R.;Cho Jung Y.;Yang Jihui;Chien Yuan-chun;Chen Sinn-wen;Tang Yinglu;Snyder G. Jeffrey
27 Thermoelectric properties of Ni-doped CeFe4Sb12 skutterudites 期刊论文 Qiu P. F.;Liu R. H.;Yang J.;Shi X.;Huang X. Y.;Zhang W.;Chen L. D.;Yang Jihui;Singh D. J.
28 Strong excitonic effect in organic-inorganic hybrid crystals 期刊论文 Zhang Yubo;Zheng Shan;Sun Xiudong;Zhang Wenqing
29 Screened Coulomb interaction of localized electrons in solids from first principles 期刊论文 Shih Bi-Ching;Zhang Yubo;Zhang Wenqing;Zhang Peihong
30 填充方钴矿热电材料:从单填到多填 期刊论文 席丽丽;杨炯;史迅;张文清;陈立东;杨继辉
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