Ab Initio Interatomic Potential Curves for NaNO_2 and the Simulation of the Molten Salt

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概要

• 論文の詳細を見る

• Ab initio potential energy curves are presented for (Na")(N0j) as a functionof the Na-N separation. The minimum energy configuration Na3)N, is similarto that observed in the room temperature ferroelectric solid. Empirical atom-atom potential energy functions based in part on the ab initio calculations, areused in a molecular dynamics computer simulation of the molten salt.

• 社団法人日本物理学会の論文
• 1983-04-15

著者

• Ozaki Yoshiaki

  Chemistry Division National Research Council Of Canada:institute For Materials Research Mcmaster Uni

• D. Goddard

  Chemistry Division National Research Council Of Canada:chemistry Department Uni-versity Of Guelph

• L. Klein

  Chemistry Division National Research Council Of Canada

• Goddard John

  Chemistry Division,National Research Council of Canada

• Klein Michael

  Chemistry Division,National Research Council of Canada

関連論文

• Ab Initio Interatomic Potential Curves for NaNO_2 and the Simulation of the Molten Salt

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