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First principles of phase stability and elastic properties of Zr-Ti alloys

In Zr alloy, adding different elements as alloy elements or impurities can greatly affect the phase stability and mechanical properties of Zr alloy.

1) From the perspective of elastic properties, with the increase of Ti content, the structure of Zr-Ti alloy will be more stable, and the phase of Zr-Ti alloy generally has higher structural stability than the phase.

2) Zr-Ti alloy is generally ductile, among which, the α phase of ZXR-TI alloy has higher hardness and its hardness and toughness are proportional to the concentration of Ti element, and the β phase of Zr-Ti alloy has higher toughness.

3) From the perspective of electronic structure, Ti does not significantly change the DOS of The Zr-Ti alloy system with HCP structure and BCC structure due to the similarity of the electronic structure. Fermi levels in the DOS distribution of the Zr-Ti alloy system are similar to that of the pure Zr system. Therefore, Ti content has little influence on the phase stability of Zr-Ti alloy.
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