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MAGUS: machine learning and graph theory assisted universal structure searcher

National Science Review 2023年第7期10卷 213-233页

作者： Junjie Wang Hao Gao Yu Han Chi Ding Shuning Pan Yong Wang Qiuhan Jia Hui-Tian Wang Dingyu Xing Jian Sun National Laboratory of Solid State Microstructures School of Physics and Collaborative Innovation Center of Advanced Microstructures Nanjing University

Crystal structure predictions based on first-principles calculations have gained great success in materials science and solid state ***,the remaining challenges still limit their applications in systems with a large number of atoms,especially the complexity of conformational space and the cost of local optimizations for big ***,we introduce a crystal structure prediction method,MAGUS,based on the evolutionary algorithm,which addresses the above challenges with machine learning and graph *** used in the program are summarized in detail and benchmark tests are *** intensive tests,we demonstrate that on-the-fly machine-learning potentials can be used to significantly reduce the number of expensive first-principles calculations,and the crystal decomposition based on graph theory can efficiently decrease the required configurations in order to find the target *** also summarized the representative applications of this method on several research topics,including unexpected compounds in the interior of planets and their exotic states at high pressure and high temperature(superionic,plastic,partially diffusive state,etc.);new functional materials(superhard,high-energy-density,superconducting,photoelectric materials),*** successful applications demonstrated that MAGUS code can help to accelerate the discovery of interesting materials and phenomena,as well as the significant value of crystal structure predictions in general.

关键词： crystal structure searching materials design ab-initio calculations density functional theory high-pressure phase transition

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Superconducting properties of barium in three phases under high pressure from first principles

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Chinese Physics B 2013年第8期22卷 601-605页

作者：周大伟濮春英宋海珍李根全宋金璠卢成包刚 College of Physics and Electronic Engineering Nanyang Normal University College of Physics and Electronic Information Inner Mongolia University for the Nationalities

Electron-phonon coupling （EPC） in the three high-pressure phases of Ba is investigated using a pseudopotentlal planewave method based on density functional perturbation theory. The calculated values of superconducting critical temperature Tc of Ba-I and Ba-II under pressure are consistent well with the trends observed experimentally. Moreover, Ba-V is found to be superconducting with a maximum Tc exceeding 7.8 K at 45 GPa. With the increase of pressure, the values of Tc increase in Ba I and Ba-Ⅱ but the value of Tc decreases in Ba-V. For Ba-I at pressures below 2 GPa, the increases of logarithmic average frequency Oog and electron-phonon coupling parameters , both contribute to the enhancement of Tc. For all the three phases at pressures above 2 GPa, Tc is found to be primarily determined by Further investigation reveals that for all the three phases, the change in with pressure can be explained mainly by change in the phonon frequency. Thus for Ba-II and Ba-V, although they exhibit completely different superconducting behaviors, their superconductivities have the same origin; the pressure dependence of Tc is determined finally by the pressure dependence of phonon frequency.

关键词： high-pressure phase transition superconductivity lattice dynamics

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