本文采用基于密度泛函理论的第一性原理计算方法,对具有单斜结构六钛酸钾( K2Ti6O13)晶体的几何构型、能量及电子结构进行系统研究.计算所得K2Ti6 O13晶体的晶格常数、原子位置等晶胞参数均与实验值吻合,且形成热与结合能的计算结果显示该晶体具有较高的相结构稳定性；进一步的电子结构分析表明,K2Ti6O13晶体呈现具有间接带隙的半导体性质,在K2Ti6O13内部,Ti-O间成键作用明显强于K-O,而K-Ti间却未明显成键,且Ti(d)与O(p)轨道电子间较强的共价键相互作用直接决定了K2Ti6O13晶体的相结构稳定性.
参考文献
| [1] | 陈新;吕通建;关宏宇 等.新型塑料增强材料-钛酸钾晶须[J].合成树脂及塑料,1998,15(02):67-69. |
| [2] | 魏明,王春波,乃学瑛,李中,李武.无机晶须研究进展Ⅰ：钛酸钾晶须的制备及应用[J].盐湖研究,2004(04):58-62,48. |
| [3] | Hasegawa Y;Tanaka H;Fujiki Y .Some Properties of Single Crystah of Potassium Hexatitanate[J].Yogyo-Kyokai Shi,1983,91(12):565-566. |
| [4] | Tanaka H;Ohta N;Fujiki Y .Strength of Sintered Potassium Hexatitanate[J].Yogyo Kyokaishi,1981,89(1029):275-277. |
| [5] | Hao XY;Gai GS;Lu FY;Zhao XJ;Zhang YH;Liu JP;Yang YF;Gui DY;Nan CW .Dynamic mechanical properties of whisker/PA66 composites at high strain rates[J].Polymer: The International Journal for the Science and Technology of Polymers,2005(10):3528-3534. |
| [6] | Feng Xin;Wang Huaiyuan;Shi Yijun;Chen Donghui;Lu Xiaohua .The effects of the size and content of potassium titanate whiskers on the properties of PTW/PTFE composites[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2007(1/2):253-258. |
| [7] | 周健,王毓琦,孟海宾.钛酸钾晶须改性聚丙烯的性能研究[J].工程塑料应用,2005(11):21-24. |
| [8] | 郭明波,徐宏,古宏晨.钛酸钾晶须表面处理及对聚烯烃增强[J].上海交通大学学报,2004(10):1677-1681. |
| [9] | G. Y. Xie;G. S. Zhuang;G. X. Sui;R. Yang .Tribological behavior of PEEK/PTFE composites reinforced with potassium titanate whiskers[J].Wear: an International Journal on the Science and Technology of Friction, Lubrication and Wear,2010(3/4):424-430. |
| [10] | G.Y. Xie;G.X. Sui;R. Yang .Effects of potassium titanate whiskers and carbon fibers on the wear behavior of polyetheretherketone composite under water lubricated condition[J].Composites science and technology,2011(6):828-835. |
| [11] | Feng Xin;Diao Xiaosong;Shi Yijun;Wang Huaiyuan;Sun Shenghua;Lu Xiaohua .A study on the friction and wear behavior of polytetrafluoroethylene filled with potassium titanate whiskers[J].Wear: an International Journal on the Science and Technology of Friction, Lubrication and Wear,2006(11/12):1208-1212. |
| [12] | 魏玉坤,王浩江,庞纯,叶华,王春江,杨育农,赵建青,徐迎宾.不同晶须改性聚丙烯的性能研究[J].合成材料老化与应用,2006(01):12-15,30. |
| [13] | Du G H;Chen Q;Han P D et al.Potassium Titanate Nanowires:Structure,Growth,and Properties[J].Physical Review B,2003,67:035323. |
| [14] | Ting Zhang;Qing Chen;Lian-Mao Peng .Hydrothermal Reaction Mechanism and Pathway for the Formation of K_2Ti_6O_(13) Nanowires[J].Advanced functional materials,2008(19):3018-3025. |
| [15] | 郭连权;李大业;刘嘉慧 等.ZnO晶体晶格常数及弹性模最的第一性原理计算[J].人工晶体学报,2010,39:264-268. |
| [16] | 费英,郑岩.Ba掺杂Si 笼状化合物结构和电子性质的研究[J].人工晶体学报,2009(05):1255-1260,1265. |
| [17] | 孙为,黄文奇,卢贵武.La3Ga5SiO14晶体电子结构及光学性质的第一性原理研究[J].人工晶体学报,2008(01):229-235,187. |
| [18] | 韩培德,梁建,余愿,鲍慧强,刘旭光,许并社.六钛酸钾纳米线的结构分析[J].稀有金属材料与工程,2005(01):56-59. |
| [19] | Sten Andersson .The Structures of Na2Ti6Oi3 and Pb2Ti6O13 and the Alkali Metal Titanates[J].Acta Crystallographica,1962,15:194. |
| [20] | Pack J D;Monkborst H J .Special Points for Brillouin-zone Integrations-a Reply[J].Physical Review B,1977,16(4/15):1748-1749. |
| [21] | Delley B .Analytic Energy Derivatives in the Numerical Local-Density-Functional Approach[J].Journal of Chemical Physics,1991,94(11):7245-7250. |
| [22] | Kittel C.Introduction to Solid State Physics[M].New York:wiley,1986 |
| [23] | Li SF;Xue XL;Li PL;Li XJ;Jia Y .First-principles studies on the adsorption of molecular oxygen on Ba(110) surface[J].Physics Letters, A,2006(6):526-530. |
| [24] | 戚玉敏,崔春翔,申玉田,刘双进,袁学敏.钛酸钾晶须的高温热稳定性[J].硅酸盐学报,2005(10):1259-1261. |
| [25] | Mitsuhashi T;Fujiki Y .Thermochemistry of Alkali-Metal Titanates[J].Thermochimica Acta,1986,88:177-184. |
| [26] | 彭森,吴孟强,王秀锋,张树人,何茗.Ti-Sn体系合金稳定性及其电子结构的研究[J].材料导报,2010(22):73-76. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%