Related papers: Evolutionary crystal structure prediction and nove…
A previously unknown thermodynamically stable high-pressure phase of BeF$_{2}$ has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18-27 GPa. Its structure has $C2/c$ space group symmetry and…
Even today in our Galaxy, stars form from gas cores in a variety of environments, which may affect the properties of resulting star and planetary systems. Here we study the role of pressure, parameterized via ambient clump mass surface…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition…
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…
Crystal plasticity theory is often employed to predict the mesoscopic states of polycrystalline metals, and is well-known to be costly to simulate. Using a neural network with convolutional layers encoding correlations in time and space, we…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
Cu2OSeO3 is known as a unique example of insulating multiferroic compounds with skyrmion spin texture, which is characterized by the chiral cubic crystal structure at ambient pressure. Recently, it has been reported that this compound shows…
The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structures with specified stability or other physical properties has…
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our…
Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials. Predicting crystal lattice constants has wide applications in crystal structure prediction and…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
We analyst in detail a new approach to the monitoring and forecasting of the onset of transitions in high dimensional complex systems (see Phys. Rev. Lett . vol. 113, 264102 (2014)) by application to the Tangled Nature Model of evolutionary…