No abstract

We propose a method of using atomistic computer simulations to obtain partial pair correlation functions from wide angle diffraction experiments with metallic liquids and their glasses. In this method, a model is first created using a semiempirical interatomic potential and then an additional atomic force is added to improve the agreement with experimental diffraction data. To illustrate this approach, the structure of an amorphous Cu64.5Zr35.5 alloy is highlighted, where we present the results for the semiempirical many-body potential and fitting to x-ray diffraction data. While only x-ray diffraction data were used in the present work, the method can be easily adapted to the case when there are also data from neutron diffraction or even in combination. Moreover, this method can be employed in the case of multicomponent systems when the data of several diffraction experiments can be combined.

The mandate to reduce greenhouse gases will require highly efficient electric machines for both power generation and traction motor applications. Although permanent magnet electric machines utilizing Nd 2 Fe 14 B-based magnets provide obvious power-to-weight advantages over induction machines, the limited availability and high price of the rare earth (RE) metals make these machines less favorable. Of particular concern is the cost and supply criticality of Dy, a key RE element that is required to improve the high-temperature performance of Nd-based magnetic alloys for use in generators and traction motors. Alternatives to RE-based alloys do exist, but they currently lack the energy density necessary to replace Nd-based magnets. Many of these compounds have been known for decades, but serious interest in their development waned once compounds based on RE elements were discovered. In this review, intrinsic and extrinsic materials factors that impact the optimization of both existing and potential future permanent magnets for energy applications are examined in light of new insights gained from renewed examination.

By analyzing the angular correlations in scanning electron nanodiffraction patterns from a melt-spun Zr(36)Cu(64) glass, the dominant local order was identified as icosahedral clusters. Mapping the extent of this icosahedral short-range order demonstrates that the medium-range order in this material is consistent with a face-sharing or interpenetrating configuration. These conclusions support results from atomistic modeling and a structural basis for the glass formability of this system.