Virtual Crystal Approximation and Supercell Approaches Are Used to Systematically Investigate the Effect of Pt on Inducing Martensitic Phase Transformation in Stable B2 TiRu Phase
摘要
Ordered compounds formed between Group IVB and VIIIB transition metals are currently explored for various structural applications such as shape memory and biomedical materials. These compounds display high strength due to their stable B2 phase at elevated temperatures. Their ability to recall their prior structure and properties if exposed to an appropriate environment is what brings forth uniqueness enabled by martensitic phase transformation (MPT). In contrast, other B2 compounds like TiFe, TiRu and TiOs remain ordered down to 0 K. MPT is common in materials that offer unique properties such as shape memory effect (SME) and pseudo-elasticity, which are characteristics of shape memory alloys (SMAs). Although materials with SME existed, their use in innovative technological applications only started after the discovery of Nitinol which possesses excellent SME and unmatched super-elasticity (Ti50Ni50). However, Nitinol's excellent properties deteriorate at temperatures exceeding 100 ℃, hence beginning of a search for SMAs that could function above 100 ℃, called high-temperature shape memory alloys (HTSMAs), such as the platinum group metals (PGMs) bearing SMAs. Owing to platinum’s nobility and excellent malleability, this work employs both VCA and SC methods to track B2-Ti50Ru50-xPtx ternary alloy compositions in which MPT is possible, thus likelihood to demonstrate SME character on stable B2-Ti50Ru50 by substituting some of Ru atoms with Pt atoms. The thermodynamic, elastic, electronic and lattice dynamic properties were evaluated using ab initio calculations. Results obtained in this work show the onset of mechanical instability (C11 < C12) above 15 and 18.75 at.% for VCA and SC methods, respectively.