A5088817033- High-pressure geophysics and materials
- Boron and Carbon Nanomaterials Research
- Advanced Chemical Physics Studies
- X-ray Diffraction in Crystallography
- Rare-earth and actinide compounds
- MXene and MAX Phase Materials
- Metal and Thin Film Mechanics
- Diamond and Carbon-based Materials Research
- Crystallization and Solubility Studies
- Inorganic Fluorides and Related Compounds
- Hydrogen Storage and Materials
- Machine Learning in Materials Science
- Superconductivity in MgB2 and Alloys
- Quantum, superfluid, helium dynamics
- Inorganic Chemistry and Materials
- Graphene research and applications
- Iron-based superconductors research
- Electronic and Structural Properties of Oxides
- Physics of Superconductivity and Magnetism
- Crystallography and molecular interactions
- 2D Materials and Applications
- Solid-state spectroscopy and crystallography
- Crystal Structures and Properties
- Advanced Condensed Matter Physics
- Topological Materials and Phenomena
Jilin University
2016-2025
Jilin Medical University
2013-2025
Jilin International Studies University
2017-2025
State Key Laboratory of Superhard Materials
2016-2025
V. Bakul Institute for Superhard Materials
2015-2025
Shandong Jianzhu University
2025
Gansu Agricultural University
2022-2024
Collaborative Innovation Center of Chemistry for Energy Materials
2023-2024
Fudan University
2023-2024
Xi'an Honghui Hospital
2024
We have developed a method for crystal structure prediction from ``scratch'' through particle-swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is different with genetic and has apparently avoided use of evolution operators (e.g., crossover mutation). The approach based on an efficient global minimization free-energy surfaces merging total-energy calculations via requires only chemical compositions given compound to predict stable or metastable structures at...
Understanding soybean (Glycine max) domestication and improvement at a genetic level is important to inform future efforts further improve crop that provides the world's main source of oilseed. We detect 230 selective sweeps 162 selected copy number variants by analysis 302 resequenced wild, landrace improved accessions >11× depth. A genome-wide association study using these new sequences reveals associations between 10 regions 9 or traits, identifies 13 previously uncharacterized loci for...
Room-temperature superconductivity has been a long-held dream and an area of intensive research. Recent experimental findings at 200 K in highly compressed hydrogen (H) sulfides have demonstrated the potential for achieving room-temperature H-rich materials. We report first-principles structure searches stable clathrate structures rare earth hydrides high pressures. The peculiarity these lies emergence unusual H cages with stoichiometries H_{24}, H_{29}, H_{32}, which atoms are weakly...
Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H2 fragments. Through a systematic investigation Ca hydrides with different hydrogen contents using particle-swam optimization structural search, we show that in the stoichiometry CaH6 body-centred cubic structure forms unusual "sodalite" cages containing enclathrated stabilizes above pressure...
Hydrogen sulfide (H2S) is a prototype molecular system and sister molecule of water (H2O). The phase diagram solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with pressure-induced weakening S–H bond larger atomic core difference between H S. Metallization yet achieved for H2O, but it was observed above 96 GPa. However, metallic structure elusive, greatly impeding understanding its metallicity potential superconductivity. We have performed an...
We report a novel phase of carbon possessing monoclinic C2/m structure (8 atoms/cell) identified using an ab initio evolutionary structural search. This polymorph, which we call M-carbon, is related to the (2x1) reconstruction (111) surface diamond and can also be viewed as distorted (through sliding buckling sheets) form graphite. It stable over cold-compressed graphite above 13.4 GPa. The simulated x-ray diffraction pattern near K-edge spectroscopy are in satisfactory agreement with...
Under high pressure, "simple" lithium (Li) exhibits complex structural behavior, and even experiences an unusual metal-to-semiconductor transition, leading to topics of interest in the polymorphs dense Li. We here report two unexpected orthorhombic high-pressure structures Aba2-40 (40 atoms/cell, stable at 60-80 GPa) Cmca-56 (56 185-269 GPa), by using a newly developed particle swarm optimization technique on crystal structure prediction. The having 4- 8-atom layers stacked along b axis is...
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, polymorphic former drug candidate, chloride salt hydrate, co-crystal and bulky flexible molecule. This seen substantial growth in the number participants, broad range giving unique insight into state art field. Significant progress treating molecules, usage hierarchical approaches to ranking structures, application density-functional...
We have developed an efficient method for cluster structure prediction based on the generalization of particle swarm optimization (PSO). A local version PSO algorithm was implemented to utilize a fine exploration potential energy surface given non-periodic system. specifically devised technique so-called bond characterization matrix (BCM) allow proper measure structural similarity. The BCM then employed eliminate similar structures and define desirable search spaces. find that introduction...
Soybean (Glycine max [L.] Merr.) is one of the most important oil and protein crops. Ever-increasing soybean consumption necessitates improvement varieties for more efficient production. However, both correlations among different traits genetic interactions genes that affect a single trait pose challenge to breeding. To understand networks underlying phenotypic correlations, we collected 809 accessions worldwide phenotyped them two years at three locations 84 agronomic traits. Genome-wide...
We use first-principles calculations to study structural, vibrational, and superconducting properties of H_{2}S at pressures P≥200 GPa. The inclusion zero-point energy leads two different possible dissociations H2S, namely 3H2S→2H3S+S 5H2S→3H3S+HS2, where both H3S HS2 are metallic. For H3S, we perform nonperturbative anharmonic effects within the self-consistent harmonic approximation show that strongly overestimates electron-phonon interaction (λ≈2.64 200 GPa) Tc. Anharmonicity hardens H─S...
Being a best known thermoelectric material and topological insulator at ambient condition, magic bismuth telluride (${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$) under pressure transforms into several superconducting phases, whose structures remain unsolved for decades. Here, we have solved the two long-puzzling low high-pressure phases as seven- eightfold monoclinic structures, respectively, through particle-swarm optimization technique on crystal structure prediction. Above 14.4 GPa,...
The recent theory-orientated discovery of record high-temperature superconductivity (T_{c}∼250 K) in sodalitelike clathrate LaH_{10} is an important advance toward room-temperature superconductors. Here, we identify alternative structure ternary Li_{2}MgH_{16} with a remarkably high estimated T_{c} ∼473 K at 250 GPa, which may allow us to obtain or even higher-temperature superconductivity. compound mimics Li- electron-doped binary hydride MgH_{16}. parent contains H_{2} molecules and not...
The search for high-temperature superconductors has been focused on compounds containing a large fraction of hydrogen, such as SiH4(H2)2, CaH6 and KH6. Through systematic investigation yttrium hydrides at different hydrogen contents using an structure prediction method based the particle swarm optimization algorithm, we have predicted two new (YH4 andYH6), which are stable above 110 GPa. Three types species with increased H were found, monatomic in YH3, H+molecular "H2" YH4 hexagonal "H6"...
A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed. The relaxation of atoms in the perpendicular direction within a given range allowed. Additional techniques including structural similarity determination, symmetry constraint enforcement, and discretization constructions space gridding are implemented demonstrated to significantly improve global search efficiency. Our successful predicting structures known 2D...
The recent discovery of superconductive rare earth and actinide superhydrides has ushered in a new era superconductivity research at high pressures. This distinct type clathrate metal hydrides was first proposed for alkaline-earth-metal hydride CaH_{6} that, however, long eluded experimental synthesis, impeding an understanding pertinent physics. Here, we report successful synthesis its measured superconducting critical temperature T_{c} 215 K 172 GPa, which is evidenced by sharp drop...