No abstract

No abstract

We have performed theoretical studies of the bulk modulus of M2AlC, where M=Ti, V, Cr by means of ab initio total energy calculations using the projector augmented wave methods. Our estimated equilibrium volume and the lattice parameters (c/a) agree well (within ±2% and ±0.06%, respectively) with experimental data. The bulk modulus of M2AlC increases as Ti is substituted with V and Cr by 19% and 36%, respectively. This can be understood since the substitution of Ti by V and Cr is associated with an extensive increase in the M–Al and M–C bond energy.

Time resolved plasma probe measurements of a novel high power density pulsed plasma discharge are presented. Extreme peak power densities in the pulse (on the order of several kW cm−2) result in a very dense plasma with substrate ionic flux densities of up to 1 A cm−2 at source-to-substrate distances of several cm and at a pressure of 0.13 Pa (1 mTorr). The pulse duration was ∼100 μs with a pulse repetition frequency of 50 Hz. The plasma consists of metallic and inert gas ions, as determined from time resolved Langmuir probe measurements and in situ optical emission spectroscopy data. It was found that the plasma composition at the beginning of the pulse was dominated by Ar ions. As time elapsed metal ions were detected and finally dominated the ion composition. The effect of the process parameters on the temporal development of the ionic fluxes is discussed. The ionized portion of the sputtered metal flux was found to have an average velocity of 2500 m s−1 at 6 cm distance from the source, which conforms to the collisional cascade sputtering theory. The degree of ionization of the sputtered metal flux at a pressure of 0.13 Pa was found to be 40%±20% by comparing the total flux of deposited atoms with the charge measured for the metal ions in the pulse.

No abstract

Ti 1 − x Al x N films and/or their alloys are employed in many industrial applications due to their excellent mechanical and thermal properties. Synthesized by plasma-assisted vapor deposition, Ti1−xAlxN is reported to crystallize in the cubic NaCl (c) structure for AlN mole fractions below 0.4–0.91, whereas at larger Al contents the hexagonal ZnS-wurtzite (w) structure is observed. Here we use ab initio calculations to analyze the effect of composition and Al distribution on the metal sublattice on phase stability, structure, and elastic properties of c-Ti1−xAlxN and w-Ti1−xAlxN. We show that the phase stability of supersaturated c-Ti1−xAlxN not only depends on the chemical composition but also on the Al distribution of the metal sublattice. An increase of the metastable solubility limit of AlN in c-Ti1−xAlxN from 0.64 to 0.74 is obtained by decreasing the number of Ti–Al bonds. This can be understood by considering the Al distribution induced changes of the electronic structure, bond energy, and configurational entropy. This may in part explain the large variation of the metastable solubility limit reported in the literature.

No abstract

No abstract