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荒井 康夫; 大道 敏彦
Journal of Solid State Chemistry, 115(1), p.66 - 70, 1995/02
被引用回数:1 パーセンタイル:6.76(Chemistry, Inorganic & Nuclear)NaCl型のウラン、ネプツニウム及びプルトニウム化合物の熱力学的並びに磁気的性質について、原子結合の観点から一考察を加えた。はじめに、ポーリングの関係式を用いて格子定数の値から結合次数を求め、そこから結合電子数を求めた。次に、原子の全価電子数から結合電子数を差し引くことにより非結合電子数を決定した。ウラン化合物について結合電子密度と結合エネルギーの文献値の間に良好な直線関係が存在することを見出した。一方、非結合電子数と有効磁気モーメントの関係は、f電子数をベースにしたL-Sカップリングモデルからの計算結果との類似がみとめられ、そこから化合物中のアクチナイドの原子価を評価した。
斉藤 淳一; 小林 洋平*; 澁谷 秀雄*
no journal, ,
Wettability of pure metal by liquid sodium has been studied in order to control the wettability. In order to understand theoretically the wettability the electronic state of interface between liquid metal and substrate metal calculated and an atomic bonding at interface obtained. Consequently, it became clear that the contact angle which is one of indications of wettability was related with the atomic bonding at interface. An electronic state of interface between liquid low-melting temperature alloy and pure metal was calculated to evaluate the experimental results of wettability of pure metal using the low-melting temperature alloy. And the contact angle was evaluated by the atomic bonding of interface. The molecular orbital calculation was utilized for the calculation of electronic state of interface. The low-melting temperature alloy consists of bismuth, tin and indium. Aluminum, titanium, iron, nickel, copper, zirconium, niobium and molybdenum were selected as the substrate metal. From the calculation result an electronic density of state of interface was similar to that of bulk metal. It means the electronic state of interface was expressed well in this calculation. It became clear that an atomic bonding at interface changed with the atomic number of substrate metal. We will report a relationship between the atomic bonding and the contact angle of wettability in the presentation.