(中國(guó)科學(xué)院上海冶金研究所， 上海 200050;
*北京師范大學(xué)， 北京 100081)
摘 要: 用rMe, rMe', rX, xMe和xMe'等原子參數(shù)作為人工神經(jīng)網(wǎng)絡(luò)的輸入， 203個(gè)可信的Me-Me'-X體系的三元化合物的形成情況作為輸出，研究了Me-Me'-X系三元化合物的形成規(guī)律，這里r是離子半徑，x是電負(fù)性， Me代表一價(jià)金屬， Me'代表二價(jià)金屬，X代表鹵族元素。利用所得規(guī)律預(yù)報(bào)了M-Eu-I（M=Li，Na， K， Rb和Cs）系三元碘化物的形成情況， 應(yīng)用差熱分析和粉末X射線法測(cè)定了它們的相圖，預(yù)報(bào)結(jié)果和實(shí)驗(yàn)測(cè)定結(jié)果的對(duì)比是令人滿意的。
關(guān)鍵字: 三元化合物 相圖 計(jì)算機(jī)預(yù)報(bào) 人工神經(jīng)網(wǎng)絡(luò)
（Shanghai Institute of Metallurgy, Chinese Academy of Sciences, Shanghai 200050, P. R. China;
* Beijing Normal University, Beijing 100081, P. R. China）
Abstract:Using the atomic parameters of rMe, rMe', rX, xMe and xMe as the inputs, the regularity of formation of ternary complex halides of MeMe'-X halides systems has been investigated by artificial neural networks（ANNs）. Where, r is the radius of the ion, x is the electronegativity of element, Me is the mono-valent metal, Me' is di-valent metal, X represents the F, Cl, Br or I. The regularity was found by training the ANNs with 203 known samples (such as Ag-Ca-Cl system and K-Mg-Cl system etc.). The formation of ternary complex iodides in M-Eu-I systems (where M represents Li, Na, K, Rb or Cs) was predicted by this trained ANNs. The predicted results are completely in agreement with the experimental facts.
Key words: ternary compound phase diagram computer prediction artificial neural network
