Electronic and Surface Properties of Aluminum (111) Surface Modified by Interstitial and Substitutional Titanium Incorporation

I. Aditya
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引用次数: 0

Abstract

This study investigates the influence of interstitial and substitutional titanium atoms on the electronic properties of aluminum surfaces using density functional theory (DFT). The study focuses on three variables: the presence and arrangement of Ti interstitials on the aluminum surface, the behavior of Ti substitutional and interstitial impurities, and the energetic stability and structural properties of these systems. Multiple DFT methods are employed to derive conclusions regarding the impact of these variables on the surface properties of aluminum. The study provides valuable insights into how different states of interstitial and substitutional Ti can alter the physical characteristics and performance behaviors of the aluminum surface. The understanding of these effects could enable engineers to design more efficient materials with enhanced properties suitable for various industries.
通过置换和取代掺杂钛改性的铝(111)表面的电子和表面特性
本研究采用密度泛函理论(DFT)研究了钛原子间隙和置换对铝表面电子特性的影响。研究重点关注三个变量:铝表面钛间隙的存在和排列、钛取代杂质和间隙杂质的行为,以及这些体系的能量稳定性和结构特性。研究采用了多种 DFT 方法,就这些变量对铝表面特性的影响得出结论。这项研究为了解不同状态的间隙钛和置换钛如何改变铝表面的物理特性和性能行为提供了宝贵的见解。了解了这些影响,工程师们就能设计出更高效、性能更强、适用于各行各业的材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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