Modiba, Rosinah MChauke, HRNgoepe, PE2018-02-212018-02-212017-09Modiba, R.M., Chauke, H.R. and Ngoepe, P.E. 2017. Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%). AMI Precious Metals 2017, Polokwane, South Africa, 17-19 September 2017http://www.saimm.co.za//media/com_eventbooking/AMI%20programme%2018092017.pdfhttp://hdl.handle.net/10204/10045Paper presented at AMI Precious Metals 2017, Polokwane, South Africa, 17-19 September 2017The ab initio density functional theory approach was employed to study the effect of Ni, Ir or Pd addition to the TiPt shape memory alloy. The supercell approach in VASP was used to substitute Pt with 6.25, 18.75, 25.00, 31.25 and 43.75 at.% Ni, Ir or Pd in the B2 TiPt structure. The mechanical stability from elastic properties and phonon dispersion calculations of these alloys were then evaluated. Results suggest that Ni addition reduced the transformation temperatures of the TiPt alloy as indicated by an increase in shear modulus C'. Ir addition increased the martensitic transformation temperature of TiPt, since it gave the lowest shear modulus values at both 18.75 and 25 at.% Ir. However, a high addition of Pd (x = 25) decreased the transformation temperature of the B2 to B19 TiPt.enShape memory alloysSMAsConference PresentationModiba, R. M., Chauke, H., & Ngoepe, P. (2017). Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%). http://hdl.handle.net/10204/10045Modiba, Rosinah M, HR Chauke, and PE Ngoepe. "Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%)." (2017): http://hdl.handle.net/10204/10045Modiba RM, Chauke H, Ngoepe P, Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%); 2017. http://hdl.handle.net/10204/10045 .TY - Conference Presentation AU - Modiba, Rosinah M AU - Chauke, HR AU - Ngoepe, PE AB - The ab initio density functional theory approach was employed to study the effect of Ni, Ir or Pd addition to the TiPt shape memory alloy. The supercell approach in VASP was used to substitute Pt with 6.25, 18.75, 25.00, 31.25 and 43.75 at.% Ni, Ir or Pd in the B2 TiPt structure. The mechanical stability from elastic properties and phonon dispersion calculations of these alloys were then evaluated. Results suggest that Ni addition reduced the transformation temperatures of the TiPt alloy as indicated by an increase in shear modulus C'. Ir addition increased the martensitic transformation temperature of TiPt, since it gave the lowest shear modulus values at both 18.75 and 25 at.% Ir. However, a high addition of Pd (x = 25) decreased the transformation temperature of the B2 to B19 TiPt. DA - 2017-09 DB - ResearchSpace DP - CSIR KW - Shape memory alloys KW - SMAs LK - https://researchspace.csir.co.za PY - 2017 T1 - Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%) TI - Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%) UR - http://hdl.handle.net/10204/10045 ER -