相关论文: Navigating the Ti-C-O and Al-C-O ternary systems t…

Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…

Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…

In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening…

Cerium-based intermetallics have garnered significant research attention as potential new permanent magnets. In this study, we explore the compositional and structural landscape of Ce-Co-Cu ternary compounds using a machine learning…

The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…

Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with…

We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…

Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the…

Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…

The discovery of novel quantum materials within ternary phase spaces containing antagonistic pair such as Fe with Bi, Pb, In, and Ag, presents significant challenges yet holds great potential. In this work, we investigate the stabilization…

We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au)…

We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…

As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…

We review five years of experimental and theoretical attempts (2020-2025) to enhance the superconducting critical temperature ($\textit{T$_c$}$) of hydrogen-rich compounds by alloying binary superhydrides with additional elements. Despite…

The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure explorations, we have discovered several unexpected stable binary and ternary compounds in the Mg-Si-O…

Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…

Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…

Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…

Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…

Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…