Abstract: This study proposes a novel strategy for the design of a new family of metastable Zr alloys. These alloys offer improved mechanical properties for implants, particularly in applications where conventional stainless steels and Co-Cr alloys are currently used but lack suitability. The design approach is based on the controlled twinning-induced plasticity (TWIP) effect, significantly enhancing the ductility and strain-hardenability of the Zr alloys. In order to draw a “blueprint” for the compositional design of biomedical TWIP (Bio-TWIP) Zr alloys—using only non-toxic elements, the study combines d-electron phase stability calculations (specifically bond order (B_o) and mean d-orbital energy (M_d)) with a systematic experimental screening of active deformation mechanisms within the Zr-Nb-Sn alloy system. This research aids in accurately identifying the TWIP line, which signifies the mechanism shift between TWIP and classic slip as the primary deformation mechanism. To demonstrate the efficacy of the TWIP mechanism in enhancing mechanical properties, Zr-12Nb-2Sn, Zr-13Nb-1Sn, and Zr-14Nb-3Sn alloys are selected. Results indicate that the TWIP mechanism leads to a significant improvement of strain-hardening rate and a uniform elongation of ∼20% in Zr-12Nb-2Sn, which displays both {332}<113> mechanical twinning and dislocation slip as the primary deformation mechanisms. Conversely, Zr-14Nb-3Sn exhibits the typical mechanical properties found in stable body-centered cubic (BCC) alloys, characterized by the sole occurrence of dislocation slip. Cell viability tests confirm the superior biocompatibility of Zr-Nb-based alloys with deformation twins on the surface, in line with existing literature. Based on the whole set of results, a comprehensive design diagram is proposed.

Key words: Zr alloys, Strain-hardening, Twinning-induced plasticity (TWIP), Bo -Md diagram, Biocompatibility, Biomedical materials