liquid tin, neutron scattering, molecular dynamics simulation, structural factor, tetrahedral unit, three body distribution function, liquid structure, self diffusion coefficient, ab initio molecular dynamics method, density functional theory
National Space Development Agency of Japan
National Space Development Agency of Japan
Japan Atomic Energy Research Institute Advanced Science Research Center
National Space Development Agency of Japan
Hiroshima University Faculty of Integrated Arts and Sciences
Hiroshima University Faculty of Integrated Arts and Sciences
Hiroshima University Faculty of Integrated Arts and Sciences
National Space Development Agency of Japan
出版者
宇宙開発事業団
出版者（英）
National Space Development Agency of Japan (NASDA)
The structure of liquid tin was studied at temperatures of 573, 773 and 1,073 K by neutron scattering experiments. A shoulder was clearly observed in the high-Q side of the first peak of the structure factor S(Q) at 573 K. Though with increasing temperature the existence of the shoulder becomes less clear due to the change of the overall shape of S(Q), the structure related to this shoulder seems to remain even at 1,073 K. Computer simulations for liquid tin were carried out using an ab initio molecular-dynamics method. The calculated results well reproduced S(Q) obtained by the neutron experiments. Moreover, the existence of some fragments of the tetrahedral unit was shown from an analysis of the angle distribution in the three-body distribution function of liquid tin.
Structure studies of liquid tin by neutron scattering experiments and ab initio molecular-dynamics simulations
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