Related papers: Metric-driven search for structurally stable inorg…
Novelty in materials discovery requires candidates to be distinct, non-redundant, and thermodynamically plausible. While crystallographic databases continue to expand in both size and complexity, making efficient and reliable novelty…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…
We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space…
In this paper theoretical and statistical/experimental criteria for determining the nanoscale strength of materials are proposed. In particular, quantized criteria in fracture mechanics, dynamic fracture mechanics and fatigue, as well as an…
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
This paper rigorously solves the challenging problem of recognizing periodic patterns under rigid motion in Euclidean geometry. The 3-dimensional case is practically important for justifying the novelty of solid crystalline materials…
Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an…
We present a method for detection of weak continuous signals from sources in binary systems via the incoherent combination of many "short" coherently-analyzed segments. The main focus of the work is on the construction of a metric on the…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Understanding and predicting the phase behavior of intrinsically disordered proteins (IDPs) is of significant interest due to their role in many biological processes. However, effectively characterizing phase behavior and its complex…
While determining the stability of an unconstrained elastic structure is a straightforward task, this is not the case for viscoelastic structures. Seemingly elastically stable conformations of viscoelastic structures may gradually creep…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
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…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
The extended Frank elastic energy density is used to investigate the existence of a stable periodically modulate structure that appears as a ground state exhibiting a twist-bend molecular arrangement. For an unbounded sample, we show that…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…