Using ab initio molecular dynamics, the atomic structure and transport properties of eutectic Ga-In and Ga-In-Sn are investigated. The Kubo-Greenwood (K-G) and the Ziman-Faber (Z-F) formulations and the Wiedemann-Franz (W-F) law are used for the electrical and electronic thermal conductivity. The species diffusivity and the viscosity are also predicted using the mean square displacement and the...

A PM approach is investigated in the context of extremely fine low temperature bainitic steels with a reasonable combination of ultimate tensile strength and uniform elongation. The strategy consists of three steps. First, ball milling is used for mechanical alloying and to create a large density of interfaces prior to sintering. In the second step, spark plasma sintering is used as a rapid con...

The enigma of MAX phases and their hybrids prevails. We probe transition metal (M) alloying in MAX phases for metal size, electronegativity, and electron configuration, and discover ordering in these MAX hybrids, namely, (V2/3Zr1/3)2AlC and (Mo2/3Y1/3)2AlC. Predictive theory and verifying materials synthesis, including a judicious choice of alloying M from groups III to VI and periods 4 and 5, ...

Raney catalysts were prepared by a combination of mechanical alloying and leaching as an alternative in the synthesis of Raney-Nickel catalysts. Binary Al-Ni and ternary Al-Ni-Fe alloys with nominal compositions Al65Ni35, Al75Ni25, Al65Ni30Fe5, Al75Ni20Fe5 (in atomic percent), were processed from pure elemental powders; they consisted mainly of the intermetallic B2 AlNi phase. Aluminum was sele...

The phase stability of group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the body-centered-cubic phase relative to low-symmetry rhombohedral phases. We show that band-structure effects determine phase stability when a particular group VB metal is al...

Coatings are vital to protect and to increase the productivity of cutting tools in high speed and dry cutting applications. During the cutting operation the temperature may exceed 1000 oC it is therefore necessary that the coatings withstand high temperatures. A lot of development and research has been carried out during the last 30 years on finding new coating material systems providing enhanc...

In this report, we present a simple and generic concept involving metal nanoclusters supported on metal oxide nanowires as stable and high capacity anode materials for Li-ion batteries. Specifically, SnO(2) nanowires covered with Sn nanoclusters exhibited an exceptional capacity of >800 mAhg(-1) over hundred cycles with a low capacity fading of less than 1% per cycle. Post lithiation analyses a...

Ni57Zr22X8Nb8Al5 (X = Ti, Cu) metallic glass (MG) and nanocomposite powders were synthesized by mechanical alloying. Outstanding differences in glass-forming ability (GFA), thermal property, particle size and crystallization behavior were found for the two synthesized alloy powders with different alloying substitutions. The Ti-containing MG powder exhibits better GFA, higher thermal stability, ...

Spring applications require materials that possess a low Young’s modulus and high strength, in addition to having a lower alloying percentage for reduced costs. In this study, a new low-cost ¢-type titanium alloy with a lower alloying percentage than conventional ¢-type alloys was developed for spring applications using [Al]eq and [Mo]eq. The alloy is located in the near-¢ region and its ¢ tran...

First-principles calculations are performed to investigate alloying and fer-roelectric effects in lead zirconate titanate (PZT) with high Ti composition. We find that the main effect of alloying in the paraelectric phase of PZT is the existence of two sets of B–O bonds, i.e., shorter Ti–O bonds vs. longer Zr–O bonds. On the other hand, ferroelectricity leads to the formation of very short coval...