First-principles study on mechanical properties of Tix(AlNbZr)100-x series multi-principal element alloys

doi:10.13251/j.issn.0254-6051.2022.09.043

Abstract

Abstract: By calculating the solid solution parameters and phase diagram of alloy, the formation law of the solid solution phase of the Ti_x(AlNbZr)_100-x series multi-principal element alloys was studied. The effect of Ti content on structural stability and mechanical properties of the Ti_x(AlNbZr)_100-x series multi-principal alloy was investigated by means of first principles method based on density functional theory. The results show that the Ti_x(AlNbZr)_100-x series multi-principal element alloys can form a stable solid solution phase, and the alloy is mainly composed of BCC phase and Al₃Zr₅ phase. With the increase of Ti content, the liquidus line of the alloy decreases, and the phase formation temperature of Al₃Zr₅ decreases, when the Ti content is 60%-70%, Al₃Zr₅ phase disappears and the alloy is composed of a single BCC phase. Increasing Ti content can improve the structural stability of the alloy. When the Ti content is 25%-70%, the alloy has good mechanical stability. The bulk modulus, shear modulus and Young's modulus of the alloy increase with the increase of Ti content. The ground state energy and heat of formation of Ti_x(AlNbZr)_100-x series multi-principle element alloys decrease with the increase of Ti content, indicating that increase of Ti content can increase thermodynamic stability of the alloy system and make the alloy easier to form a solid solution phase.

Key words: multi-principal alloy, density functional theory, first principles, mechanical stability

CLC Number:

TG146.2

Zhang Qian, Li Zhiang, Liu Qianqian, Liu Hongwu, Wang Qingfeng. First-principles study on mechanical properties of Ti_x(AlNbZr)_100-x series multi-principal element alloys[J]. Heat Treatment of Metals, 2022, 47(9): 250-256.

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First-principles study on mechanical properties of Ti_x(AlNbZr)_100-x series multi-principal element alloys

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