Alloying and magnetic disordering effects on the thermodynamic properties and phase stability of Co2Cr(Ga, Si) and Co2Cr(Al, Si) Heusler alloys

Using the first-principles exact muffin-tin orbital method in combination with the coherent potential approx-imation, the alloying and magnetic disordering effects on the thermodynamic properties and phase stability of the ferromagnetic L21- and D022-CoxCr78-xZ11Si11 (Z=Ga and Al, 46 & LE; x & LE; 62) alloys are systematically investigated. It is shown that at 0 K, with increasing x the D022 structure gets relatively more and more stable in the energy and stabilized instead in the two groups of alloys with x & GE; 56 and 60, respectively. There, upon the martensitic transformation (MT) the bulk modulus gets a little larger than that of the austenite, and both significant magnetocaloric and magnetovolume effects could be also expected. The tetragonal shear elastic constant (C & PRIME; = (C11 - C12)/2) of the L21 phase decreases whereas that (Cs = C11 + C12 + 2C33 - 4C13) of the D022 phase increases with the Co addition, mechanically favoring the relative stability of the more ductile D022 martensite as well. The magnetic excitations decrease the electronic total energy but increase the phonon vibrational free energy of the D022 phase relative to the L21 one. The two effects nevertheless almost offset each other at their Curie temperature. The reentrant MT (RMT) is then predicted without the magnetic excitations effect in the Z=Ga and Al alloys with 50 & LE; x & LE; 54 and 54 & LE; x & LE; 58, respectively, and their critical temperatures (TM) for the RMT decrease with increasing x, in line with the measured data of the Z=Ga alloys. With the Co addition, the increase of the relative stability of their D022 phase is finally confirmed maybe originating from the increase of the Co 3d minority DOS around the Fermi level in their L21 phase.

Automated summary

By using the first-principles exact muffin-tin orbital method in combination with the coherent potential approximation, the effects of alloying and magnetic disordering on the phase stability and thermodynamic properties of ferromagnetic L21- and D022-CoxCr78-xZ11Si11 alloys (Z=Ga and Al, 46 ≤ x ≤ 62) were systematically investigated. It was found that the D022 structure becomes increasingly stable with increasing x at 0 K. Moreover, the addition of Co results in an increase in the relative stability of the D022 phase due to an increase in the Co 3d minority density of states near the Fermi level in the L21 phase. The results also showed that the alloys exhibit a reentrant martensitic transformation and the critical temperature for this transformation decreases with increasing x for both Ga and Al alloys.