Structure, elastic and bonding properties of hcp ZrxTi1-x binary alloy from first-principles calculations

TL;DR

This study uses first-principles calculations to analyze the structural, elastic, and bonding properties of hcp ZrxTi1-x alloys, revealing trends in mechanical moduli and charge transfer behavior across compositions.

Contribution

It introduces the use of the SQS method for modeling random hcp ZrxTi1-x alloys and provides new insights into their elastic properties and charge transfer characteristics.

Findings

Bulk, Young's, and shear moduli decrease with increasing Zr content.

ZrxTi1-x alloys are predicted to be ductile across all compositions.

Charge transfer is approximately linear with local atomic environment.

Abstract

First principles calculations were performed to study the structural, elastic, and bonding properties of hcp ZrxTi1-x binary alloy. The special quasi- random structure (SQS) method is employed to mimic the random hcp ZrxTi1-x alloy. It is found that Bulk modulus, B, Young's modulus, E, and shear modulus, G, exhibit decreasing trends as increasing the amount of Zr. A ductile behavior ZrxTi1-x is predicted in the whole composition range. In terms of Mulliken charge analisis, we found that the element Ti behaves much more electronegative than Zr in hcp ZrxTi1-x alloy, and the charge transfer of an atom is approximately linear to the amount of other element atom surrounding it.