Focusing on intermetallic compounds, composed of two or more metals, this inquiry seeks to understand the nature of chemical bonds present within these alloys. Specifically, it aims to identify the factors influencing the formation and characteristics of these bonds?
Hi, I studied the TiAl intermetallic compounds and its bonding nature by first principle method based on DFT.
In DFT, you can use Electron localization function to distinguish the type of bond (metal, covalent, or more complex bond which is typical in intermetallic compounds) in intermetallic.
You can use density of states (DOS) to cleary which orbital electrons are involved in bonding.
You can use charge difference to see the charge transfer between atoms and how bonds forms.
Wang Jinkai Thank you for dedicating time to share your insights into intermetallic compounds. I am particularly fascinated by the theoretical dimensions of metallic, covalent, and ionic bonding within this class of compounds. Have you encountered any specific theories or research papers that have played a pivotal role in enhancing your understanding of the bonding mechanisms in intermetallic compounds?
Hi Trad khodja Abdallah
Since the intermetallic compounds belongs to condense materials, I previous learn the bond nature from electron localization function theory in https://www.nature.com/articles/371683a0 by Prof. Savin and atoms in molecular theory (AIM) in https://pubs.acs.org/doi/abs/10.1021/jp073213k by Prof. Bader.
Wang Jinkai Thank you for your response. Your insights were extremely helpful and greatly appreciated
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