Related papers: Determining the Optimal Phase-Change Material via …
Shape memory alloys are remarkable 'smart' materials used in a broad spectrum of applications, ranging from aerospace to robotics, thanks to their unique thermomechanical coupling capabilities. Given the complex properties of shape memory…
Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
Phase-change materials (PCMs) are the subject of considerable interest because they have been recognized as potential active layers for next-generation non-volatile memory devices, known as Phase Change Random Access Memories (PRAMs). By…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
When alloy systems comprise more than three elements, the visualization of the entire phase space becomes not only daunting but is also accompanied by a data surge. Addressing this complexity, we delve into the FeNiCrMn alloy system and…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
Active control and manipulation of electromagnetic waves are highly desirable for advanced photonic device technology, such as optical cloaking, active camouflage and information processing. Designing optical resonators with high…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
Phase change materials (PCMs) hold considerable promise for thermal energy storage applications. However, designing a PCM system to meet specific performance presents a formidable challenge, given the intricate influence of multiple factors…
We present an accurate ab initio method of calculating transition energies and isotope shifts in the 3d-transition metals. It extends previous work that combines the configuration-interaction calculation with many-body perturbation theory…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
In the present work we introduce a novel graded-material design based on phase-field and topology optimization. The main novelty of this work comes from the introduction of an additional phase-field variable in the classical single-material…
We describe a novel mechanism for the synthesis of a stable high-entropy alloy powder from an otherwise immiscible Mg-Ti rich metallic mixture by employing high-energy mechanical milling. The presented methodology expedites the synthesis of…
We study the generalized Grover's algorithm with an arbitrary amplitude vector to find the optimal phase change for maximizing the gain in probability for the target of each iteration. In the classic setting of Grover's algorithm with a…
Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive…
Shape-memory alloys exhibit a solid-to-solid phase transition that involves a temperature-driven rearrangement of their crystal structure and is responsible for their remarkable properties and numerous technological applications. Here, we…