The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl

Abstract

The Heusler alloy is with a ordered structure, in which the atoms are in specific location, and the alloy usually shows special character. The Co Mn Ni based Heusler alloys are all studied in many literature, but there is little study of the Cr based Heusler alloys. In order to find new Heusler alloys, Cr2AgAl and Cr2ZnAl are studied by first principles. Using the CALYPSO software, the crystal structure of Cr2AgAl is found to be F-43m, the lattice parameter is a=6.1100 Å, it is a Heusler alloy, and the density of states and the bands structure have been studied, showing it is a metal conductor and not a magnet. The X-ray diffraction result of the alloy was also obtained by calculating, the two peaks at 25 degree and 29 degree, represent the (111) and (200), and the existence of these two peaks implies an ordered atom structure formed. This X-ray result can be used to guide the experimental synthesis of this alloy material.The crystal structure of Cr2ZnAl is P4mm, the lattice parameter is a=b=2.97300 Å, c= 6.02320 Å, it is not a Heusler alloy, and it is also a metal conductor and not a magnet from the results of its density of states and the bands structure.

First-principles study on high-pressure phases and compression properties of gold-bearing intermetallic compounds

“…For intermetallic compounds, the crystal structure plays a crucial role in determining their physicochemical properties, which fundamentally affects the performance of alloy materials. In addition to chemical composition and temperature, pressure is a powerful tool in altering the packed configuration of atoms and interatomic distances, which can result in the appearance of unprecedented structural prototypes that may improve the performance of alloy or host compelling phenomena unavailable at ambient conditions [13][14][15][16][17]. An experimental study has found that a reserved high-pressure hexagonal close-packed phase of CoCrFeMnNi high-entropy alloy possesses superior hardness [18].…”