Ryan Ott

‘Crystal Genes’ in Metallic Liquids and Glasses

We analyze the underlying structural order that transcends liquid, glass and crystalline states in metallic systems. A genetic algorithm is applied to search for the most common energetically favorable packing motifs in crystalline structures. These motifs are in turn compared to the observed packing motifs in the actual liquid or glass structures using a cluster-alignment method. Using this method, we have revealed the nature of the short-range order in Cu64Zr36 glasses. More importantly, we identified a novel structural order in the Al90Sm10 system. In addition, our approach brings new insight into understanding the origin of vitrification and describing mesoscopic order-disorder transitions in condensed matter systems.The underlying structural order that transcends the liquid, glass and crystalline states is identified using an efficient genetic algorithm (GA). GA identifies the most common energetically favorable packing motif in crystalline structures close to the alloys Al-10 at.% Sm composition. These motifs are in turn compared to the observed packing motifs in the actual liquid structures using a cluster-alignment method which reveals the average topology. Conventional descriptions of the short-range order, such as Voronoi tessellation, are too rigid in their analysis of the configurational poly-types when describing the chemical and topological ordering during transition from undercooled metallic liquids to crystalline phases or glass. Our approach here brings new insight into describing mesoscopic order-disorder transitions in condensed matter physics.

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study

We have performed molecular dynamics simulations on a typical Al-based alloy Al90Sm10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the system originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm-Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.

Structural hierarchy as a key to complex phase selection in Al-Sm

Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys, complicated metastable structures often precipitate instead of simpler, more stable compounds. Here, we access this unconventional type of phase selections by investigating an Al-10%Sm system, where a complicated cubic structure first precipitates with a large lattice parameter of 1.4 nm. We not only solve the structure of this big cubic phase containing ~140 atoms but establish an explicit interconnection between the structural orderings of the amorphous alloy and the cubic phase, which provides a low-barrier nucleation pathway at low temperatures. The surprising rapid growth of the crystal is attributed to its high tolerance to point defects, which minimize the short-scale atomic rearrangements to form the crystal. Our study suggests a new scenario of devitrification, where phase transformation proceeds initially without partitioning through a complex intermediate crystal phase.

Discovery of a metastable Al20Sm4 phase

We present an efficient genetic algorithm, integrated with experimental diffraction data, to solve a nanoscale metastable Al20Sm4 phase that evolves during crystallization of an amorphous magnetron sputtered Al90Sm10 alloy. The excellent match between calculated and experimental X-ray diffraction patterns confirms an accurate description of this metastable phase. Molecular dynamic simulations of crystal growth from the liquid phase predict the formation of disordered defects in the devitrified crystal.

Net Shape Processing of Alnico Magnets by Additive Manufacturing

Alternatives to rare earth permanent magnets, such as alnico, will reduce supply instability, increase sustainability, and could decrease the cost of permanent magnets, especially for high-temperature applications, such as traction drive motors. Alnico magnets with moderate coercivity, high remanence, and relatively high-energy product are conventionally processed by directional solidification and (significant) final machining, contributing to increased costs and additional material waste. Additive manufacturing (AM) is developing as a cost effective method to build net-shape 3-D parts with minimal final machining and properties comparable to wrought parts. This paper describes initial studies of net-shape fabrication of alnico magnets by AM using a laser engineered net shaping (LENS) system. High-pressure gas atomized pre-alloyed powders of two different modified alnico “8” compositions, with high purity and sphericity, were built into cylinders using the LENS process, and followed by heat treatment. The magnetic properties showed improvement over their cast and sintered counterparts. The resulting alnico permanent magnets were characterized using scanning electron microscopy, energy dispersive spectroscopy, electron backscatter diffraction, and hysteresisgraph measurements. These results display the potential for net-shape processing of alnico permanent magnets for use in next generation traction-drive motors and other applications requiring high temperatures and/or complex engineered part geometries.