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Theoretical prediction of ion conductivity in solid state HfO_2

Chinese Physics B 2013年第1期22卷 441-446页

作者：张炜陈文周孙久雨姜振益 School of Science Xi'an University of Posts and Telecommunications Institute of Modern Physics Northwest University

A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative vacancy formation energy are found for YSH （yttria-stabilized hafnia） and YSZ （yttria- stabilized zirconia）, suggesting the stability of both materials. Low activation energies （below 0.7 eV） of diffusion are found in both materials, and YSH＇s is a little higher than that of YSZ. In addition, for both HfO2 and ZrO2, the supercells with native oxygen vacancies are also studied. The so-called defect states are observed in the supercells with neutral and ＋1 charge native vacancy but not in the ＋2 charge one. It can give an explanation to the relatively lower activation energies of yttria-doped oxides and ＋2 charge vacancy supercells. A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us, and we attribute this to the different ion vibrations at different temperatures.

关键词： ion conduction diffusion in solids ionic crystals density functional calculations

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SIMULTANEOUS MEASUREMENT OF THE HEAT AND MASS DIFFUSIVITIES IN UNSATURATED MOIST SOILS USING CONSTANT HEAT FLUX METHOD

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Journal of Hydrodynamics 1998年第2期10卷 87-93页

作者： Han, Jitian Gui, Keting Shi, Mingheng Gong, Weiping Shandong Univ of Technology Jinan China

The simultaneous measurement of heat and mass diffusivities in unsaturated moist soils was presented by using a constant heat flux method. It can determine the heat and mass diffusivities in a moist soil through only one test. The experimental results show that the developed method is timesaving and has potential applications. It provides a new way for the fast and accurate measurement of heat and mass diffusivities in moist soils and other unsaturated wet porous media.

关键词： diffusion in solids Heat transfer Mass transfer Moisture Sediment transport

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A Computer Software on diffusion in Solid

A Computer Software on Diffusion in Solid

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The 2011 International Conference on Materials Engineering for Advanced Technologies(ICMEAT 2011)

作者： Shiyong Luo Wencai Xu Lixia Huo Xilin Zhang Jiayun Zhang The Laboratory of Printing & Packaging Material and Technology Beijing Institute of Graphic Communication Department of Physical Chemistry University of Science and Technology Beijing (USTB)

A computer software on solid/solid reaction kinetics, Kin Pre SSR, is one of subsystems in the software, Intellectualized Database Management System on Kinetics of Metallurgy（IDMSKM）Kin Pre SSR is a Windows application developed using Visual C++ and Fox Pro, and includes two main modules, "diffusion" and "REACTION"The ‘diffusion’ module includes two sub-modules of "database management system（DBMS）" and "Evaluation ＆ prediction"The "DBMS" deals with the diffusion coefficients gathered from reported documents and the data evaluated according to some rules, besides, it can provide users with retrieval of diffusion coefficientsBased on the solutions to the Fick’s first law and the Fick’s second law in the four typical critical conditions, the "Evaluation ＆ prediction" sub-module gives the predication of concentration distribution after diffusion process in solids or computation for diffusion coefficient.

关键词： software system diffusion in solids database management system

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