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The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…
We have searched for lines of the radioactive element technetium (Tc) in the spectrum of Przybylski's star (HD101065). The nuclei of this chemical element are formed in the slow process of capturing thermalized neutrons. The possible lines…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase-change material for a given alloy composed of three…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…
In the R1/2D1/2MnO3 manganites (R: rare earth, D: divalent cation), the structural phase transition at Tco is commonly interpreted as a concomitant charge and orbital ordering (CO/OO) process driven by a cooperative Jahn-Teller effect and…
A significant fraction of massive stars are found in multiple systems. The effect of binarity on stellar evolution is poorly constrained. In particular, the role of tides and mass transfer on surface chemical abundances is not constrained…
An orbital ordering occurs in many transition metal compounds with Jahn-Teller ions and plays an important role in these materials. At the same time, exchange interactions in orbitally degenerate systems are inherently frustrated, even in…
We used chemical equilibrium calculations to model thermal metamorphism of ordinary chondritic material as a function of temperature, pressure, and trace element abundance and use our results to discuss volatile mobilization during thermal…
HoNiSi$_{3}$ is an intermetallic compound characterized by two successive antiferromagnetic transitions at $T_{N1} = 6.3$ K and $T_{N2} = 10.4$ K. Here, its zero-field microscopic magnetic structure is inferred from resonant x-ray magnetic…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
We present a detailed chemical abundance analysis of the parent star of the transiting extrasolar planet TrES-1. Based on high-resolution Keck/HIRES and HET/HRS spectra, we have determined abundances relative to the Sun for 16 elements (Na,…
Polonium is the only element to crystallise into a simple cubic structure at ambient conditions. Moreover, at high temperatures it undergoes a structural phase transition into a less symmetric trigonal configuration. It has long been…
Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin film transistors. In comparison to oxide…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…