Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy

M Nolan, SAM Tofail - Biomaterials, 2010 - Elsevier
The biocompatibility of NiTi shape memory alloys (SMA) has made possible applications in
self-expandable cardio-vascular stents, stone extraction baskets, catheter guide wires and …

The origins of ion conductivity in MOF-ionic liquids hybrid solid electrolytes

R Zettl, I Hanzu - Frontiers in energy research, 2021 - frontiersin.org
Fast Li+ solid ion conductors are a key component of all-solid-state batteries, a technology
currently under development. The possible use of metallic lithium as active material in solid …

The adsorption of hydrogen on B2 TiFe surfaces

G Lee, JS Kim, YM Koo, SE Kulkova - International journal of hydrogen …, 2002 - Elsevier
We investigate the interaction of hydrogen with the B2 TiFe (001) and (110) surfaces using
the full-potential linearized augmented plane wave (FLAPW) method. The changes in the …

Surface Properties of LaNi5 and TiFe—Future Opportunities of Theoretical Research in Hydrides

Z Łodziana - Frontiers in Energy Research, 2021 - frontiersin.org
Hydrogen in the solid state compounds is still considered as a safe method of energy
storage. The ultimate metal hydrides or other materials that can be used for this purpose …

The atomic level structure of the TiO 2–NiTi interface

M Nolan, SAM Tofail - Physical Chemistry Chemical Physics, 2010 - pubs.rsc.org
The biocompatibility of NiTi shape memory alloys (SMA) has made possible applications in
invasive and minimally invasive biomedical devices. The NiTi intermetallic alloy …

Oxygen adsorption and diffusion on NiTi alloy (100) surface: a theoretical study

X Liu, H Guo, C Meng - The Journal of Physical Chemistry C, 2012 - ACS Publications
The formation of the passive oxide surface layer accounts for the superior biocompatibility of
NiTi alloy based implant materials. However, the usage NiTi alloy is limited by the long-term …

Hydrogen adsorption on low-index surfaces of B2 titanium alloys

SS Kulkov, SV Eremeev, SE Kulkova - Physics of the Solid State, 2009 - Springer
Systematic first-principles calculations of hydrogen adsorption on two surfaces (001) and
(110) of B 2 titanium alloys with inclusion of complete relaxation of the system are performed …

Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating

JS Kim, SY Oh, G Lee, YM Koo, SE Kulkova… - International journal of …, 2004 - Elsevier
The electronic structure of Pd-covered TiFe (0 0 1) surface was studied using the full-
potential linearized augmented plane wave method with local density approximation for the …

Electronic band structure of the Pt (1 1 1) surface: An ab initio and tight-binding study–I

HJ Herrera-Suárez, A Rubio-Ponce, D Olguín - Computational materials …, 2012 - Elsevier
The electronic band structure of ideal Pt (111) surface was studied using density functional
theory and the empirical tight-binding method. A detailed discussion of the surface-and …

The (110) surface electronic structure of FeTi, CoTi, and NiTi

YM Koroteev, AG Lipnitskii, EV Chulkov, VM Silkin - Surface science, 2002 - Elsevier
We present a self-consistent calculation of the electronic structure for the (110) surface of
equiatomic XTi (X= Fe, Co, and Ni) alloys in the B2 (CsCl) structure. The results were …