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Browsing by Author "Chauke, HR"

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Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%)

Author: Modiba, Rosinah M ; Chauke, HR ; Ngoepe, PE Date: Sep 2017 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.% ... Read more
Computational modelling of Ti50Pt50-xMx shape memory alloys (M: Ni, Ir or Pd and x = 6.25-43.75 at.%)

Author: Modiba, Rosinah M ; Chauke, HR ; Ngoepe, PE Date: Sep 2017 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.% ... Read more
Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys

Author: Phasha, MJ ; Ngoepe, PE ; Chauke, HR ; Pettifor, DR ; Nguyen-Mann, D Date: Jun 2010 The first principles pseudopotential calculations based on the PerdeweBurkeeErnzerhof (PBE) form of generalized gradient approximation (GGA) within density functional theory (DFT) have been utilized to investigate the structural and elastic ... Read more

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Browsing by Author "Chauke, HR"

Browsing by Author "Chauke, HR"

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