Modeling of surface phenomena of liquid Al-Ni alloys using molecular dynamics.

This work presents a study on the surface tension of liquid Aluminum-Nickel (Al-Ni) alloys. Obtaining adequate values of surface tension for this system is not a simple task as these alloys present the formation of atomic clusters with short-range order at certain compositions, which dramatically influences surface tension. The Compound Forming Model predicts the influence of these clusters on surface tension, but experimental limitations have obstructed its validation due to deficient thermodynamic data. This work attempts to overcome some of these limitations by using Molecular Dynamics (MD). By comparing the obtained results from MD simulations with those of an equivalent system without clusters, it was possible to infer the role of the atomic clusters on Al-Ni surface tension. It was found that these clusters increase surface tension by decreasing the Al content at the surface. They achieve this reduction in Al content at the surface by trapping Al atoms and hindering their travel to the surface.

Study of the effect of Sn grain boundaries on IMC morphology in solid state inter-diffusion soldering.

This paper reports on 3D phase field simulations of IMC growth in Co/Sn and Cu/Sn solder systems. In agreement with experimental micrographs, we obtain uniform growth of the CoSn3 phase in Co/Sn solder joints and a non-uniform wavy morphology for the Cu6Sn5 phase in Cu/Sn solder joints. Furthermore, simulations were performed to obtain an insight in the impact of Sn grain size, grain boundary versus bulk diffusion, IMC/Sn interface mobility and Sn grain boundary mobility on IMC morphology and growth kinetics. It is found that grain boundary diffusion in the IMC or Sn phase have a limited impact on the IMC evolution. A wavy IMC morphology is obtained in the simulations when the grain boundary mobility in the Sn phase is relatively large compared to the interface mobility for the IMC/Sn interface, while a uniform IMC morphology is obtained when the Sn grain boundary and IMC/Sn interface mobilities are comparable. For the wavy IMC morphology, a clear effect of the Sn grain size is observed, while for uniform IMC growth, the effect of the Sn grain size is negligible.

Metal losses in pyrometallurgical operations - A review.

Nowadays, a higher demand on a lot of metals exists, but the quantity and purity of the ores decreases. The amount of scrap, on the other hand, increases and thus, recycling becomes more important. Besides recycling, it is also necessary to improve and optimize existing processes in extractive and recycling metallurgy. One of the main difficulties of the overall-plant recovery are metal losses in slags, in both primary and secondary metal production. In general, an increased understanding of the fundamental mechanisms governing these losses could help further improve production efficiencies. This review aims to summarize and evaluate the current scientific knowledge concerning metal losses and pinpoints the knowledge gaps. First, the industrial importance and impact of metal losses in slags will be illustrated by several examples from both ferrous and non-ferrous industries. Throughout the remainder of this review, the main focus will be put on the particular issues in copper industry. In a second section, the different types of metal losses in slags will be discussed. Generally, metal losses in slags can be subdivided into two types: chemical losses and physical losses. The fundamental insights concerning the responsible mechanisms will be discussed for each type. Subsequently, an overview of the most frequently used techniques for research investigations of the losses will be given. In a fourth section, a more detailed overview will be given on the post-processing treatment of metal-containing slags, i.e. performing slag cleaning operations. The most frequently applied methods will be discussed.

Microstructure and degradation performance of biodegradable Mg-Si-Sr implant alloys.

In this work the microstructure and degradation behavior of several as-cast alloy compositions belonging to the Mg rich corner of the Mg-Si-Sr system are presented and related. The intermetallic phases are identified and analyzed describing the microstructure evolution during solidification. It is intended in this work to obtain insight in the behavior of the ternary alloys in in vitro tests and to analyze the degradation behavior of the alloys under physiologically relevant conditions. The as-cast specimens have been exposed to immersion tests, both mass loss (ML) and potentiodynamic polarization (PDP). The degradation rate (DR) have been assessed and correlated to microstructure features, impurity levels and alloy composition. The initial reactions resulted to be more severe while the degradation stabilizes with time. A higher DR is related with a high content of the Mg17Sr2 phase and with the presence of coarse particles of the intermetallics Mg2Si, MgSiSr and MgSi2Sr. Specimens with a higher DR typically have higher levels of impurities and alloy contents.

Bounding box algorithm for three-dimensional phase-field simulations of microstructural evolution in polycrystalline materials.

Phase-field modeling has proven to be a versatile tool for simulating microstructural evolution phenomena, such as grain growth in polycrystalline materials. However, the computing time and computing memory requirements of a phase-field model pose severe limitations on the number of phase-field variables that can be taken into account in a practical implementation. In this paper, a sparse bounding box algorithm is proposed that allows the use of a large number of phase-field variables without excessive memory usage or computational requirements. The algorithm is applied to a three-dimensional model for grain growth in the presence of second-phase particles.