Quantum parameters for guiding the design of Ti-alloys with shape memory and/or low elastic modulus

Milena Arciniegas (1) , Javier Peña (1, 2) , Jose Maria Manero (1) , Juan Carlos Paniagua (3) , Javier Gil Mur (1)

1 CMEM - Department of Materials Science and Metallurgy [Barcelona]
2 Department of Materials Science
3 Department of Physical Chemistry

Electronic structure calculations based on density functional theory have been applied to clusters of titanium with different alloying elements in order to obtain quantum parameters that give some information on the interaction between the mother and alloying atoms. Average values of these parameters weighted with the molar fractions have been calculated for 146 titanium alloys that exhibit shape memory and/or low elastic modulus. These values have been mapped in order to identify zones that group the alloys with either property. This information has been used as a guide for designing seven new alloys with desired properties. These have been microestructurally and mechanically characterized, and the results confirm the usefulness of the method.

Mots clés: Physical Sciences

Milena Arciniegas, Javier Peña, Jose Maria Manero, Juan Carlos Paniagua, Javier Gil Mur. Quantum parameters for guiding the design of Ti-alloys with shape memory and/or low elastic modulus. Philosophical Magazine, 2008, 88 (17), pp.2529-2548. ⟨10.1080/14786430802375667⟩. ⟨hal-00513950⟩