相界面電子結(jié)構(gòu)
(1. 山東大學(xué) 材料液態(tài)結(jié)構(gòu)及其遺傳性教育部
重點(diǎn)實(shí)驗(yàn)室， 濟(jì)南 250061;
2. 山東大學(xué) 工程陶瓷山東省重點(diǎn)實(shí)驗(yàn)室，濟(jì)南 250061;
3. 濟(jì)南大學(xué) 材料科學(xué)與工程學(xué)院， 濟(jì)南 250022)
摘 要: 分析了ZrO2的兩種晶體結(jié)構(gòu)（正方與單斜）中的共價(jià)鍵絡(luò)，并根據(jù)“固體與分子經(jīng)驗(yàn)電子理論”， 在一級(jí)近似下計(jì)算出了ZrO2陶瓷中t—m馬氏體相變后存在位相關(guān)系(100)m∥(110)t界面的價(jià)電子密度。 計(jì)算結(jié)果表明， t-ZrO2中(110)t晶面上的平均價(jià)電子密度為0.003720nm-2， m-ZrO2中(100)m晶面上的平均價(jià)電子密度為0.003617nm-2， 兩者相差僅2.77%， 可見(jiàn)ZrO2的馬氏體相變后m-ZrO2與t-ZrO2的相界面上的平均價(jià)電子密度是連續(xù)的， 表明余氏理論和程氏理論對(duì)無(wú)機(jī)非金屬材料也是適用的。
關(guān)鍵字: ZrO2； 陶瓷；界面； 相變； 電子密度
（1. Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Ji′nan 250061, China;
2. Key Lab of Engineering Ceramics of Shandong Province,
Shandong University,Ji′nan 250061, China;
3. College of Materials Science and Engineering, Ji′nan University,
Ji′nan 250022, China）
Abstract:The covalence bonds in both tetragonal and monoclinic of ZrO2 were analyzed and the valence electron densities of interface (100)m∥(110)t that has phase relationship after t—m martensite occurred in ZrO2 were calculated at one-level approximation according to the method of Empirical Electron Theory of Solids and Molecules. The results show that the average valence electron density of (110)t in t-ZrO2 is 0.003720nm-2 and the value of (100)m in m- ZrO2 is 0.003617nm-2, both are different to a degree of 2.77%. So the average valence electron density of interface (100)m∥(110)t after t-m martensite occurred in ZrO2 is consecutive.
Key words: ZrO2; ceramics; interface; phase transformations; electron density
