Local structure of liquid Ti: Ab initio molecular dynamics study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Recent experiments revealed a unique liquid structure factor for titanium (Ti).
• Understanding the local atomic arrangements in liquid metals is crucial for predicting their properties.

Purpose of the Study:

• To investigate the local atomic order in liquid titanium (Ti).
• To explain the origin of the unique features observed in the liquid Ti structure factor.

Main Methods:

• Utilizing ab initio molecular dynamics simulations.
• Analyzing the local atomic configurations and their influence on the structure factor.

Main Results:

• The local order in liquid Ti is characterized by fragments of distorted icosahedral short-range order.
• Strong bond order effects induce significant distortions in these icosahedral fragments.
• Specific fragments in short-bond-rich regions are identified as responsible for the pronounced features in the Ti structure factor.

Conclusions:

• The distorted icosahedral fragments provide a new model for the local structure of liquid Ti.
• This finding reconciles theoretical predictions with recent experimental data on liquid Ti.
• The study highlights the importance of bond order effects in determining the structure of liquid metals.