Deformation modes were studied for Ti₃AN (A = Al, In and Tl) by applying strain to the materials using first-principle calculations. The states of the bonds changed during the deformation process, and the Ti-N bonds remained structurally stable under deformation. The elastic anisotropy, electronic structures, hardness, and minimum thermal conductivity of anti-perovskite Ti₃AN were investigated ...

Consistency between density function theory calculations and photoelectron spectroscopy observations confirmed predictions based on the framework of bond-band-barrier (3B) correlation notation [Sun, Prog. Mater. Sci., 2003, 48, 521-685] that an oxygen adsorbate interacts with Ti(0001) skin atoms to form a tetrahedron with creation of four valence density-of-state features: O-Ti bonding electron...

In the past two decades, coatings of the Ti–Al–N ternary system have attracted considerable research and industrial interest. Nevertheless, the Ti–Al–N system still offers new interesting possibilities for coating developments such as the addition of low N contents to Ti–Al films in order to reach a good compromise between high hardness and a low friction coefficient. Ti–Al–N coatings with low ...

A detailed study of the transamination reaction between Ti(NMe2)4 and primary amines RNH2 is reported Alkylamines (1-adamantylamine, t-butylamine) and triphenylsilylamine yield dimers of the type [Ti(μ-NR)(NMe2)2]2 (R = 1-adamantyl (1), (t)Bu (2), SiPh3 (3)). The experimental conditions and the nature of the amine are important issues that determine the scope and yield of the reaction. When rea...

PURPOSE Titanium (Ti) is an excellent implantable biomaterial that can be further enhanced by surface topography optimization. Despite numerous data from orthopedics and dentistry, the effect of Ti surface topography on ocular cells is still poorly understood. In light of the recent adaptation of Ti in the Boston Keratoprosthesis artificial cornea, we attempted to perform an extended evaluation...

The bimetallic bis(pentalene) complex (μ:η(5),η(5)-Pn(†))2Ti2 reductively splits CO2 to form a bis(oxo) bridged dimer [(η(8)-Pn(†))Ti(μ-O)]2, in which the Ti-Ti bond has been cleaved, and the dicarbonyl complex (μ:η(5),η(5)-Pn(†))2[Ti(CO)]2.

The 3D morphological evolution of titanium foams as they undergo a two-step fabrication process is quantitatively characterized through x-ray microand nano-tomography. In the first process step, a Cu–Ti–Cr–Zr prealloy is immersed in liquid Mg, where Cu is alloyed with Mg while a skeleton of crystalline Ti–Cr–Zr is created. In the second step, the Mg–Cu phase is etched in acid, leaving a Ti–Cr–Z...

The chromosomal location of Ti alpha was determined by hybridization of a radiolabeled cDNA for the alpha chain of human T cell receptor with 12 human X mouse cell hybrid DNAs cleaved with BamHI. Seven hybrids contained human Ti alpha, while the remaining five lacked it. Only human chromosome 14 matched the distribution of human Ti alpha signal across the mapping panel. Hybrids segregating a ch...

Mechanical alloying of Ti-Si and NiTi was performed by high-energy ball milling at ambient temperature. The structural and compositional evolutions during mechanical alloying were investigated. Results showed that the crystallite size of mechanically alloyed Ti-Si and Ni-Ti powders decreased with increasing milling time and the steady-state crystallite size was approximately 10 nm. The mechanic...

This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with...