Abstract
Based on a certain ratio of Zr and Ti atomic fractions according to Zr47Ti45Al5V3 (wt.%), the lattice constants, lattice stability, and elastic properties of Zr-Ti-X alloys (X = Al, V) in body-centered cubic (BCC) (β phase) and hexagonal close-packed (HCP) (α phase) crystal structures were studied using first-principles calculations. It is shown that Al acts as an α stabilizer for Zr-Ti-Al alloys and V can stabilize the β phase for Zr-Ti-V alloys. As the mass fraction of Al increases from 4 wt.% (Zr55Ti41Al4) to 6.8 wt.% (Zr53.2Ti40Al6.8), these alloys all have relatively good strength, hardness, and rigidity, however, their ductility deteriorated with the increasing of Al mass fraction. When the mass fraction of V in Zr-Ti-V alloys is 2.4 wt.%, Zr55.6Ti42V2.4 (wt.%) achieved the best strength, hardness, and rigidity, when the mass fraction of V increases from 0 (Zr57Ti43) to 12 wt.% (Zr50.2Ti37.8V12), their ductility improved. The changes of phase compositions and structure with Al content or V content distinctly affect mechanical properties of ternary Zr-Ti-X alloys (X = Al, V), the amount of Zr and Ti could be factors that impact the mechanical properties of the multiphase Zr47Ti45Al5V3 from the point of view of ternary Zr-Ti-Al and Zr-Ti-V compositions.
Highlights
With the increasing number of spacecraft launched by various countries, the space environment has become increasingly complex, and the development of high-performance structural materials suitable for the space environment has become an inevitable choice for the spacecraft in the future [1,2,3,4]
In this paper,usually the special quasi-random structure (SQS) method was used in the alloy systems with appears in these alloys, which gives a better understanding of the phase properties of two hexagonal close-packed structure (HCP, phase) and body-centered β phase)
We performed a static total energy calculation, based on that, the lattice stabilities of Zr-Ti-X (X = Al, V) alloys are evaluated with analyzing the total energy dependence on elements species, alloying fraction, and phase structure using the first principles in our work
Summary
With the increasing number of spacecraft launched by various countries, the space environment has become increasingly complex, and the development of high-performance structural materials suitable for the space environment has become an inevitable choice for the spacecraft in the future [1,2,3,4]. For the critical components and structural parts of spacecraft, high-strength steel with higher density is the main material commonly utilized in the past, but the application of traditional steel is greatly restricted because of the demand for lightweight spacecraft. There is an urgent need to develop high-strength and lightweight materials suitable for spacecraft structural parts. Many studies have shown that titanium alloys are expected to replace high-strength steel as critical components and structural materials in spacecraft, all because of their low density, high specific strength, good corrosion resistance, and low temperature performance [5,6,7]. In 2012, from the perspective of adding zirconium element to Ti90 Al6 V4 (wt.%), Jing et al developed a new type of Metals 2020, 10, 1317; doi:10.3390/met10101317 www.mdpi.com/journal/metals
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