相关论文: Evolutionary construction of formation energy conv…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…
We set up an evolutionary algorithm combined with density functional tight-binding (DFTB) calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers curved over substrate steps. During the evolution, candidates…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
Recently, Grockowiak $\textit{et al.}$ reported "hot superconductivity" in ternary or multinary compounds based on lanthanum hydride [A. D. Grockowiak $\textit{et al.}$, Front. Electron. Mater. $\textbf{2}$, 837651 (2022)]. In this paper,…
Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy landscape of Lu-H-N was derived and utilized to assess the…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
Computationally efficient and automated generation of convex hulls is desirable for high throughput materials discovery of thermodynamically stable multi-species crystal structures. A convex hull genetic algorithm is proposed that uses…
The spontaneous genesis of hydrocarbons which comprise natural petroleum have been analyzed by chemical thermodynamic stability theory. The constraints imposed upon chemical evolution by the second law of thermodynamics are briefly…
We present a systematic search for low-energy metastable superhard carbon allotropes by using the recently developed evolutionary metadynamics technique. It is known that cold compression of graphite produces an allotrope at 15-20 GPa. Here…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
High-throughput computational materials searches generate large databases of locally-stable structures. Conventionally, the needle-in-a-haystack search for the few experimentally-synthesizable compounds is performed using a convex hull…
Metal hydrides can be tuned to have a diverse range of properties and find applications in hydrogen storage and superconductivity. Finding methods to control the synthesis of hydrides can open up new pathways to unlock novel hydride…
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend this method to predict the crystal structure of polymers by…
We explore chemically homogeneous evolution (CHE) as a formation channel for massive merging binary black holes (BBHs). We develop methods to include CHE in a rapid binary population synthesis code, Compact Object Mergers: Population…