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<p><b>Abstract</b>—Adsorption processes at the metal–melt interface is studied at various temperatures by classical molecular dynamics for two systems: Ni–(LiCl–KCl)(eut.) and Ti–(LiCl–KCl)(eut.). The distributions of all components along the normal to the interface are calculated by a theoretical model in the framework of which each part of a heterogeneous system is described by the most relevant interaction potential. The time-stable and ordered adsorption layer consisting of lithium and chlorine ions is formed on the nickel surface in a temperature range of 800–1000 K. No defects (even no point defects) are formed on the crystalline nickel surface during the whole simulation. On the contrary, the surface titanium layers, especially the first two layers, undergo substantial destructions to form diverse defects already at <i>T</i> = 800 K.</p>

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Adsorption at the Ni and Ti Interface in a LiCl–KCl Melt: Molecular Dynamics Simulation

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • M. A. Kobelev,
  • D. O. Zakir’yanov

摘要

Abstract—Adsorption processes at the metal–melt interface is studied at various temperatures by classical molecular dynamics for two systems: Ni–(LiCl–KCl)(eut.) and Ti–(LiCl–KCl)(eut.). The distributions of all components along the normal to the interface are calculated by a theoretical model in the framework of which each part of a heterogeneous system is described by the most relevant interaction potential. The time-stable and ordered adsorption layer consisting of lithium and chlorine ions is formed on the nickel surface in a temperature range of 800–1000 K. No defects (even no point defects) are formed on the crystalline nickel surface during the whole simulation. On the contrary, the surface titanium layers, especially the first two layers, undergo substantial destructions to form diverse defects already at T = 800 K.