Accelerated discovery of cathode materials with prolonged cycle life for lithium-ion battery

Nishijima, Motoaki; Ootani, Takuya; Kamimura, Yuichi; Sueki, Toshitsugu; Esaki, Shogo; Murai, Shinji; Fujita, Koji; Tanaka, Katsuhisa; Ohira, Koji; Koyama, Yukinori; Tanaka, Isao

doi:10.1038/ncomms5553

Cited by 117 publications

(90 citation statements)

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“…Different strategies have been used to decrease LTC. Recently, high throughput screening (HTS) of materials using materials database constructed by first principles calculations has been recognized as an efficient tool for accelerated materials discovery [5][6][7][8][9]. Thanks to the recent progress of computational power and techniques, a large set of first principles calculations can be performed with the accuracy comparable to experiments.…”

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confidence: 99%

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

et al. 2015

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Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here we report the virtual screening of a library containing 54,779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them have even an electronic band gap < 1 eV, what makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which chemistry of materials are required to be optimized.Thermoelectric generators are essential for utilizing otherwise waste heat. Because of the technological importance, researchers have been seeking materials with high conversion efficiency for decades [1][2][3][4]. Compounds of low lattice thermal conductivity (LTC) are essential for this purpose. Different strategies have been used to decrease LTC. Recently, high throughput screening (HTS) of materials using materials database constructed by first principles calculations has been recognized as an efficient tool for accelerated materials discovery [5][6][7][8][9]. Thanks to the recent progress of computational power and techniques, a large set of first principles calculations can be performed with the accuracy comparable to experiments. This is a straightforward strategy when both of the following conditions are satisfied: 1) the target physical property can be accurately computed by first principles methods. 2) The exploration space is well defined and not too large to compute the target physical property exhaustively in the space.In order to evaluate LTC with the accuracy comparable to experimental data, however, we need to develop a method that is far beyond the ordinary density functional theory (DFT) calculations. Since we need to treat multiple interactions among phonons, or anharmonic lattice dynamics, the computational cost is many orders of magnitudes higher than the ordinary DFT calculations. Such expensive calculations are practically possible only for a small number of simple compounds. HTS of a large DFT database of LTC is not a realistic approach unless the exploration space is narrowly confined. In the year 2014, Carrete and coworkers concentrated their efforts to search low LTC materials within half-Heusler compounds [10]. They made HTS of wide variety of halfHeusler compounds by examination of thermodynamical stability via DFT results. Then LTC was estimated either by full first principles calculations or by a machinelearning algorithm for a selected small number of compounds. HTS of low LTC using a quasiharmonic Debye model was also reported in 2014 [11]. Efficient prediction of LTC throu...

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Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

et al. 2015

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“…39 Actually, several materials systems such as lithium-ion batteries, whose applications are related to their phase transitions, are known to have good advantage of reliability when they show small volume differences. 40 The relative difference between the volume of the parent (V p ) and the martensitic (V m ) phases are obtained as det(U), and hence we adopt |det(U) − 1| < 0.01 as another screening condition.…”

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First-principles screening of structural properties of intermetallic compounds on martensitic transformation

Lee¹,

Ikeda²,

Tanaka³

2017

npj Comput Mater

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Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles-based materials screening is systematically performed to investigate the intermetallic compounds with the martensitic phases by focusing on energetic and dynamical stabilities as well as structural compatibility with the parent phase. The B2, D0 3 , and L2 1 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. In total, 3384 binary and 3243 ternary alloys with stoichiometric composition ratios are investigated. It is found that 187 alloys survive after the screening. Some of the surviving alloys are constituted by the chemical elements already widely used in SMAs, but other various metallic elements are also found in the surviving alloys. The energetic stability of the surviving alloys is further analyzed by comparison with the data in Materials Project Database (MPD) to examine the alloys whose martensitic structures may cause further phase separation or transition to the other structures.

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“…The approach described is significantly influenced by the experience and intuition of researchers, and it generally takes longer than element substitution and structure-based methods. However, the recent development of theoretical calculation and material informatics methods is expected to shorten the time required [49][50][51][52][53], allowing high-speed screening of prospective compositions/structures. In some cases, this approach might be misleading, since not all theoretically predicted compositions or structures can be obtained by the present synthetic techniques, as exemplified by the failure of the composition/structure-based search in the case of Li + and H − conductors.…”

Section: Discussionmentioning

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Synthesis and Structures of Novel Solid-State Electrolytes

Kanno

Kobayashi²,

Suzuki

et al. 2018

Nanoinformatics

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Two classes of new materials possessing ion conductivity have been developed: a lithium ion conductor and a hydride ion conductor. Conventional perovskite and ordered rock-salt structures were adopted as frameworks for lithium migration, and electrochemically stable elements such as Al, Ga, Ta, and Sc were used in the materials to facilitate their use as low-potential negative electrodes. New compositions of (Li 0.25 Sr 0.625 V (Li,Sr)0.125 )(Ga 0.25 Ta 0.75 )O 3, and Li 0.9 Sc 0.9 Zr 0.1 O 2 were found to be novel oxide-based lithium ion conductors. Oxyhydrides with K 2 NiF 4 -type structures were synthesized via a high-pressure synthesis method and their use in pure hydride ion conduction was demonstrated. The La 2-x-y Sr x+y LiH 1-x+y O 3-y oxyhydrides showed wide composition ranges of solid solution formation and the conductivity increased with anion vacancies or the introduction of interstitial hydride ions. The performance of an all-solid-state TiH 2 /o-La 2 LiHO 3 (x = y = 0, o: orthorhombic)/Ti cell provided conclusive evidence of pure H -conduction. [6,7]. In this section, we focus on Li + and H -as charge carriers and describe the structural characteristics of the corresponding newly developed materials. Keywords Lithium Ion ConductorsLithium ion conductors continue to attract much attention owing to their practical applications in all-solid-state lithium batteries [5,8]. A wide variety of such conductors exists (e.g., LISICON, perovskite, garnet, glass, glass ceramics, thio-LISICON, and LGPS), some of which were developed in the 1970s [4,[9][10][11][12][13][14]. For instance, LGPS-based materials (σ > 10 mS cm −1 at 25°C) enable high-power operation of solid-state lithium batteries; this is an intrinsic merit of solid-state systems, in addition to their safety and reliability. However, sulfide-based solids are sensitive to atmospheric moisture. As a result, most current research focuses on oxide-based materials, in order to satisfy the requirements of practical applications and engineering processes.Novel ion conductors are typically developed using three methods: (i) element substitution-based, (ii) structure-based, and (iii) composition-based material searches. Approach (i) relies on existing materials with ionic conductivity of the target charge carrier [15], which are amenable to tuning of their physical and electrochemical properties [16]. Therefore, although it is relatively easy to find new materials using this method, remarkable performance improvements are difficult to achieve. Approach (ii) is initiated by selecting a suitable crystal structure candidate for ion diffusion [6,11], which can be complicated by the fact that the diffusion of the target ion in the selected structure has usually not been demonstrated. Finally, approach (iii) is the most challenging, but also has the greatest potential to afford new materials with unique structures and properties. This approach starts with the selection of a suitable phase diagram [17]. Subsequently, materials corresponding to the chosen ...

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Accelerated discovery of cathode materials with prolonged cycle life for lithium-ion battery

Cited by 117 publications

References 25 publications

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

First-principles screening of structural properties of intermetallic compounds on martensitic transformation

Synthesis and Structures of Novel Solid-State Electrolytes

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