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    Not found TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery

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    Cluster structure prediction via CALYPSO method
    Yonghong Tian(田永红), Weiguo Sun(孙伟国), Bole Chen(陈伯乐), Yuanyuan Jin(金圆圆), Cheng Lu(卢成)
    Chin. Phys. B, 2019, 28 (10): 103104.   DOI: 10.1088/1674-1056/ab4274
    Abstract495)   HTML    PDF (5005KB)(458)      
    Cluster science as a bridge linking atomic molecular physics and condensed matter inspired the nanomaterials development in the past decades, ranging from the single-atom catalysis to ligand-protected noble metal clusters. The corresponding studies not only have been restricted to the search for the geometrical structures of clusters, but also have promoted the development of cluster-assembled materials as the building blocks. The CALYPSO cluster prediction method combined with other computational techniques have significantly stimulated the development of the cluster-based nanomaterials. In this review, we will summarize some good cases of cluster structure by CALYPSO method, which have also been successfully identified by the photoelectron spectra experiments. Beginning with the alkali-metal clusters, which serve as benchmarks, a series of studies are performed on the size-dependent elemental clusters which possess relatively high stability and interesting chemical physical properties. Special attentions are paid to the boron-based clusters because of their promising applications. The NbSi12 and BeB16 clusters, for example, are two classic representatives of the silicon- and boron-based clusters, which can be viewed as building blocks of nanotubes and borophene. This review offers a detailed description of the structural evolutions and electronic properties of medium-sized pure and doped clusters, which will advance fundamental knowledge of cluster-based nanomaterials and provide valuable information for further theoretical and experimental studies.
    Discovery of superhard materials via CALYPSO methodology
    Shuangshuang Zhang(张爽爽), Julong He(何巨龙), Zhisheng Zhao(赵智胜), Dongli Yu(于栋利), Yongjun Tian(田永君)
    Chin. Phys. B, 2019, 28 (10): 106104.   DOI: 10.1088/1674-1056/ab4179
    Abstract450)   HTML    PDF (1811KB)(291)      
    The study of superhard materials plays a critical role in modern industrial applications due to their widespread applications as cutting tools, abrasives, exploitation drills, and coatings. The search for new superhard materials with superior performance remains a hot topic and is mainly considered as two classes of materials:(i) the light-element compounds in the B-C-N-O(-Si) system with strong and short covalent bonds, and (ii) the transition-element light-element compounds with strong covalent bonds frameworks and high valence electron density. In this paper, we review the recent achievements in the prediction of superhard materials mostly using the advanced CALYPSO methodology. A number of novel, superhard crystals of light-element compounds and transition-metal borides, carbides, and nitrides have been theoretically identified and some of them account well for the experimentally mysterious phases. To design superhard materials via CALYPSO methodology is independent of any known structural and experimental data, resulting in many remarkable structures accelerating the development of new superhard materials.
    The CALYPSO methodology for structure prediction
    Qunchao Tong(童群超), Jian Lv(吕健), Pengyue Gao(高朋越), Yanchao Wang(王彦超)
    Chin. Phys. B, 2019, 28 (10): 106105.   DOI: 10.1088/1674-1056/ab4174
    Abstract480)   HTML    PDF (1866KB)(314)      
    Structure prediction methods have been widely used as a state-of-the-art tool for structure searches and materials discovery, leading to many theory-driven breakthroughs on discoveries of new materials. These methods generally involve the exploration of the potential energy surfaces of materials through various structure sampling techniques and optimization algorithms in conjunction with quantum mechanical calculations. By taking advantage of the general feature of materials potential energy surface and swarm-intelligence-based global optimization algorithms, we have developed the CALYPSO method for structure prediction, which has been widely used in fields as diverse as computational physics, chemistry, and materials science. In this review, we provide the basic theory of the CALYPSO method, placing particular emphasis on the principles of its various structure dealing methods. We also survey the current challenges faced by structure prediction methods and include an outlook on the future developments of CALYPSO in the conclusions.
    Pressure-induced new chemistry
    Jianyan Lin(蔺健妍), Xin Du(杜鑫), Guochun Yang(杨国春)
    Chin. Phys. B, 2019, 28 (10): 106106.   DOI: 10.1088/1674-1056/ab3f91
    Abstract342)   HTML    PDF (2791KB)(357)      
    It has long been recognized that the valence electrons of an atom dominate the chemical properties, while the inner-shell electrons or outer empty orbital do not participate in chemical reactions. Pressure, as a fundamental thermodynamic variable, plays an important role in the preparation of new materials. More recently, pressure stabilized a series of unconventional stoichiometric compounds with new oxidation states, in which the inner-shell electrons or outer empty orbital become chemically active. Here, we mainly focus on the recent advances in high-pressure new chemistry including novel chemical bonding and new oxidation state, identified by first-principles swarm intelligence structural search calculations. The aim of this review is to provide an up-to-date research progress on the chemical bonding with inner-shell electrons or outer empty orbital, abnormal interatomic charge transfer, hypervalent compounds, and chemical reactivity of noble gases. Personal outlook on the challenge and opportunity in this field are proposed in the conclusion.
    Geoscience material structures prediction via CALYPSO methodology
    Andreas Hermann
    Chin. Phys. B, 2019, 28 (10): 106107.   DOI: 10.1088/1674-1056/ab43bc
    Abstract303)   HTML    PDF (1114KB)(245)      
    Many properties of planets such as their interior structure and thermal evolution depend on the high-pressure properties of their constituent materials. This paper reviews how crystal structure prediction methodology can help shed light on the transformations materials undergo at the extreme conditions inside planets. The discussion focuses on three areas:(i) the propensity of iron to form compounds with volatile elements at planetary core conditions (important to understand the chemical makeup of Earth's inner core), (ii) the chemistry of mixtures of planetary ices (relevant for the mantle regions of giant icy planets), and (iii) examples of mantle minerals. In all cases the abilities and current limitations of crystal structure prediction are discussed across a range of example studies.
    High-pressure electrides: From design to synthesis
    Biao Wan(万彪), Jingwu Zhang(张静武), Lailei Wu(吴来磊), Huiyang Gou(缑慧阳)
    Chin. Phys. B, 2019, 28 (10): 106201.   DOI: 10.1088/1674-1056/ab3f95
    Abstract478)   HTML    PDF (2386KB)(333)      
    Electrides are unique ionic compounds that electrons serve as the anions. Many electrides with fascinating physical and chemical properties have been discovered at ambient condition. Under pressure, electrides are also revealed to be ubiquitous crystal morphology, enriching the geometrical topologies and electronic properties of electrides. In this Review, we overview the formation mechanism of high-pressure electrides (HPEs) and outline a scheme for exploring new HPEs from pre-design, CALYPSO assisted structural searches, indicators for electrides, to experimental synthesis. Moreover, the evolution of electronic dimensionality under compression is also discussed to better understand the dimensional distribution of anionic electrons in HPEs.
    The role of CALYPSO in the discovery of high-Tc hydrogen-rich superconductors
    Wenwen Cui(崔文文), Yinwei Li(李印威)
    Chin. Phys. B, 2019, 28 (10): 107104.   DOI: 10.1088/1674-1056/ab4253
    Abstract375)   HTML    PDF (2358KB)(871)      
    Hydrogen-rich compounds are promising candidates for high-Tc or even room-temperature superconductors. The search for high-Tc hydrides poses a major experimental challenge because there are many known hydrides and even more unknown hydrides with unusual stoichiometries under high pressure. The combination of crystal structure prediction and first-principles calculations has played an important role in the search for high-Tc hydrides, especially in guiding experimental synthesis. Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) is one of the most efficient methods for predicting stable or metastable structures from the chemical composition alone. This review summarizes the superconducting hydrides predicted using CALYPSO. We focus on two breakthroughs toward room-temperature superconductors initiated by CALYPSO:the prediction of high-Tc superconductivity in compressed hydrogen sulfide and lanthanum hydrides, both of which have been confirmed experimentally and have set new record Tc values. We also address the challenges and outlook in this field.
    Recent progress on the prediction of two-dimensional materials using CALYPSO
    Cheng Tang(唐程), Gurpreet Kour, Aijun Du(杜爱军)
    Chin. Phys. B, 2019, 28 (10): 107306.   DOI: 10.1088/1674-1056/ab41ea
    Abstract469)   HTML    PDF (8741KB)(309)      
    In recent years, structure design and predictions based on global optimization approach as implemented in CALYPSO software have gained great success in accelerating the discovery of novel two-dimensional (2D) materials. Here we highlight some most recent research progress on the prediction of novel 2D structures, involving elements, metal-free and metal-containing compounds using CALYPSO package. Particular emphasis will be given to those 2D materials that exhibit unique electronic and magnetic properties with great potentials for applications in novel electronics, optoelectronics, magnetronics, spintronics, and photovoltaics. Finally, we also comment on the challenges and perspectives for future discovery of multi-functional 2D materials.