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The effect of Ru on Ti50Pd50 high temperature shape memory alloy: a first-principles study

Published online by Cambridge University Press:  27 August 2019

R. G. Diale ,
R. Modiba ,
P. E. Ngoepe  and
H. R. Chauke Open the ORCID record for H. R. Chauke [Opens in a new window]
R. G. Diale
Affiliation:
Materials Modelling Centre, University of Limpopo, Private Bag X 1106, Sovenga, 0727, South Africa
R. Modiba
Affiliation:
Future Production: Manufacturing, CSIR, PO Box 395, Pretoria, 0001, South Africa
P. E. Ngoepe
Affiliation:
Materials Modelling Centre, University of Limpopo, Private Bag X 1106, Sovenga, 0727, South Africa
H. R. Chauke*
Affiliation:
Materials Modelling Centre, University of Limpopo, Private Bag X 1106, Sovenga, 0727, South Africa
*
*(Email: hr.chauke@ul.ac.za)
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Abstract

The stability of the Ti50Pd50-xRux alloy was investigated using first-principles density functional theory within the plane-wave pseudopotential method. Firstly, the Ti50Pd50 gave equilibrium lattice parameter and lowest heats of formation in better agreement with experimental data to within 3%. The heat of formation decreases with an increase in Ru concentration, consistent with the trend of the density of states which is lowered at the Fermi level as Ru content is increased which suggests stability. It was also found that from the calculated elastic constants the structures showed positive shear modulus above 20 at. % Ru, condition of stability. Furthermore, the addition of Ru was found to strengthen the Ti50Pd50-xRux system at higher concentrations. The thermal coefficients of linear expansion for the Ti50Pd31.25Ru18. 75 are higher at low temperature, and that the TiPd-Ru system tends to expand more at low content of 18.75 at. % Ru than at higher content. Partial substitution of Pd with Ru was found more effective as a strengthening element and may enhance the martensitic transformation temperature of the Ti50Pd50 alloy.

Keywords

Debye temperatureelastic propertieselectronic structurestructuralductility
Type
Articles
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MRS Advances , Volume 4 , Issue 44-45: Characterization, Processing and Theory , 2019 , pp. 2419 - 2429
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Copyright © Materials Research Society 2019 

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