Theoretical investigation of intrinsic point defects and the oxygen migration behavior in rare earth hafnates

In this work, the composition-dependent point defect types and formation energies of RE₂Hf₂O₇ (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO₂ excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE₂O₃ excess. The energy barriers for the migration along the V_O48f - V_O48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity.     

Single-Crystalline TiO2(B) Nanobelts with Unusual Large Exposed {100} Facets and Enhanced Li-Storage Capacity

The {100} facet of single-crystalline TiO₂(B) is an ideal platform for inserting Li ions, but it is hard to be obtained due to its high surface energy. Here, the single-crystalline TiO₂(B) nanobelts from H₂Ti₃O₇ with nearly 70% {100} facets exposed are synthesized, which significantly enhances Li-storage capacity. The first-principle calculations demonstrate an ab in-plane 2D diffusion through the exposed {100} facets. As a consequence, the nanobelts can significantly accommodate Li ions in LiTiO₂ formula with specific capacity up to 335 mAh g⁻¹, which is in good agreement with the electrochemical characterizations. Coating with conductive and protective poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate), the cut-off discharge voltage is as low as 0.5 V, leading to a capacity of 160.7 mAh g⁻¹ after 1500 cycles with a retention rate of 66% at 1C. This work provides a practical strategy to increase the Li-ion capacity and cycle stability by tailoring the crystal orientation and nanostructures.     

"通信原理"课程教学改革探索

针对我院省重点专业“电子信息工程”的必修主干专业基础课程。“通信原理”教学中存在的不利于培养和提高学生分析问题、解决问题的能力的因素，从课程的教学内容、教学手段等方面论述了课程改革的基本构想，并对课程的实践环节——设计性实验的改革进行了探讨。     

底部两层框架-抗震墙砖房抗震能力的分析方法与设计控制

提出了底部两层框架 -抗震墙砖房框剪层和砖混层的极限受剪承载力、侧移刚度、极限剪力系数计算公式 ,并基于设置不同数量抗震墙的底部两层框架 -抗震墙砖房的实例计算和弹塑性时程分析 ,给出了结构砖混过渡层与相邻框剪层的极限剪力系数比和侧移刚度比的合理取值及薄弱楼层位置判别和破坏状态评定的方法和原则。     

等偏移距自动初至静校正

茅金根 ,梁秀文 ,杨午阳 ,冯有奎 .等偏移距自动初至静校正 .石油地球物理勘探 ,2 0 0 2 ,37(5 ) :4 6 9～ 4 72　　本文提出一种自动计算静校正量的新方法。它首先在等偏移距道集内对相邻道的初至波采用高精度相关构建一个关于炮、检时差的超大矩阵方程 ,然后采用优化统计迭代算法求解炮点和检波点的静校正量 ,并用概率分布函数确定精确的炮、检静校正量 ,最后用误差校正函数消除炮、检静校正误差。实际资料处理结果表明 ,本方法自动、省时、精度高。     

三维施工中SN388炮点表的设置

本文提供了SN388在三维施工中炮点表的几种设置方法，并进行了相应的对比说明，最后给出了改进炮点表设置的有关设想。     

横向各向同性介质中的初至波旅行时计算

本文直接采用Thomsen导出的横向各向同性介质中的相速度、群角与相角、群速度与相速度的精确函数关系,提出了一种新的具有任意各向异性强度的横向各向同性介质中的初至波旅行时计算方法,它不同于Faria等人给出的采用群速度近似公式(Byun)的仅适应弱各向异性的初至波旅行时计算方法。该新算法在计算具有任意各向异性强度的横向各向同性介质中的初至波旅行时时,并不显著地增大计算时间。分析对比由新算法得到的初至波旅行时的等值线图和由交错网格有限差分波场模拟得到的波场快照表明,无论是对弱各向异性还是对强弱各向异性,新算法都具有较高的精度;随着各向异性强度的增大,新算法的计算结果与采用近似公式计算结果的差值也随之增大。     

回顶法灌注混凝土浆成桩工艺

探讨了回顶法灌注混凝土浆的成桩工艺，分析了影响混凝土浆灌注质量的主要因素，并给出了相应的技术参数和措施。     

H原子对固态合金化颗粒表面成份分布影响的研究

本文研究了氢化物ＴｉＨ２对Ｆｅ＋Ｔｉ机械合金化非晶储氢合金的表面成份偏聚和性能的影响。应用Ｘ射线光电子谱（ＸＰＳ）和俄歇电子谱（ＡＥＳ）对样品表面由表及里逐层测量成份分布。同时应用热重分析方法研究了样品氧化性能和产物。研究结果表明，在机械合金化过程中，Ｈ原子不仅能使ＦｅＴｉ非晶化，同时促使表面产生明显的Ｆｅ原子偏聚。表面Ｆｅ／Ｔｉ原子比接近７。非晶ＦｅＴｉ（Ｈ）相的氧化分两个阶段进行，Ｔｉ原子首先氧化（８３３Ｋ），随后Ｆｅ原子氧化（８９０Ｋ）。