Discovery and design of lithium battery materials via high-throughput modeling

doi:10.1088/1674-1056/27/12/128801

中国物理B ›› 2018, Vol. 27 ›› Issue (12): 128801-128801.doi: 10.1088/1674-1056/27/12/128801

所属专题： TOPICAL REVIEW — Physics research in materials genome

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇

Discovery and design of lithium battery materials via high-throughput modeling

Xuelong Wang(王雪龙), Ruijuan Xiao(肖睿娟), Hong Li(李泓), Liquan Chen(陈立泉)

1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China

收稿日期:2018-05-15 修回日期:2018-09-18 出版日期:2018-12-05 发布日期:2018-12-05
通讯作者: Ruijuan Xiao E-mail:rjxiao@iphy.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51772321), the Beijing Science and Technology Project (Grant No. D171100005517001), the National Key Research and Development Plan (Grant No. 2017YFB0701602), and the Youth Innovation Promotion Association (Grant No. 2016005).

Discovery and design of lithium battery materials via high-throughput modeling

Xuelong Wang(王雪龙)^1,2, Ruijuan Xiao(肖睿娟)¹, Hong Li(李泓)¹, Liquan Chen(陈立泉)¹

1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China

Received:2018-05-15 Revised:2018-09-18 Online:2018-12-05 Published:2018-12-05
Contact: Ruijuan Xiao E-mail:rjxiao@iphy.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51772321), the Beijing Science and Technology Project (Grant No. D171100005517001), the National Key Research and Development Plan (Grant No. 2017YFB0701602), and the Youth Innovation Promotion Association (Grant No. 2016005).

摘要/Abstract

摘要：

This paper reviews the rapid progress in the field of high-throughput modeling based on the Materials Genome Initiative, and its application in the discovery and design of lithium battery materials. It offers examples of screening, optimization and design of electrodes, electrolytes, coatings, additives, etc. and the possibility of introducing the machine learning method into material design. The application of the material genome method in the development of lithium battery materials provides the possibility to speed up the upgrading of new candidates in the discovery of lots of functional materials.

关键词: Materials Genome Initiative, lithium battery materials, high-throughput simulations, material design

Abstract:

Key words: Materials Genome Initiative, lithium battery materials, high-throughput simulations, material design

中图分类号: (Design and simulation)

88.30.gg

82.47.Aa (Lithium-ion batteries) 82.45.Gj (Electrolytes) 82.45.Fk (Electrodes)

王雪龙, 肖睿娟, 李泓, 陈立泉. Discovery and design of lithium battery materials via high-throughput modeling[J]. 中国物理B, 2018, 27(12): 128801-128801.

Xuelong Wang(王雪龙), Ruijuan Xiao(肖睿娟), Hong Li(李泓), Liquan Chen(陈立泉). Discovery and design of lithium battery materials via high-throughput modeling[J]. Chin. Phys. B, 2018, 27(12): 128801-128801.

参考文献 66

[1]	Tarascon J M, Arm and M 2001 Nature 414 359 doi: 10.1038/35104644
[2]	Goodenough J B and Kim Y 2010 Chem. Mater. 22 587 doi: 10.1021/cm901452z
[3]	Novak P, Muller K, Santhanam K S V and Haas O 1997 Chem. Rev. 97 272
[4]	Li H, Huang X J, Chen L Q, Wu Z G and Liang Y 1999 Electrochem. Solid-State Lett. 2 547 doi: 10.1149/1.1390899
[5]	Huang Y H and Goodenough J B 2008 Chem. Mater. 20 7237 doi: 10.1021/cm8012304
[6]	Knauth P 2009 Solid State Ionics 180 911 doi: 10.1016/j.ssi.2009.03.022
[7]	Takada K 2013 Acta Mater. 61 759 doi: 10.1016/j.actamat.2012.10.034
[8]	Yao X, Huang B, Yin J, Peng G, Huang Z, Gao C, Liu D and Xu X 2016 Chin. Phys. B 25 018802 doi: 10.1088/1674-1056/25/1/018802
[9]	Shi S, Gao J, Liu Y, Zhao Y, Wu Q, Ju W, Ouyang C Y and Xiao R J 2016 Chin. Phys. B 25 018212 doi: 10.1088/1674-1056/25/1/018212
[10]	Yada C, Lee C E, Laughman D, Hannah L, Iba H and Hayden B E 2015 J. Electrochem. Soc. 162 A722
[11]	Xiang X D, Sun X, Briceno G, Lou Y, Wang K A, Chang H, Wallace-Freedman W G, Chen S W and Schultz P G 1995 Science 268 1738 doi: 10.1126/science.268.5218.1738
[12]	Curtarolo S, Hart G L W, Nardelli M B, Mingo N, Sanvito S and Levy O 2013 Nat. Mater. 12 191 doi: 10.1038/nmat3568
[13]	MacEachern L, Dunlap R A and Obrov M N 2015 J. Non-Cryst. Solids 409 183 doi: 10.1016/j.jnoncrysol.2014.11.026
[14]	Borhani-Haghighi S, Kieschnick M, Motemani Y, Savan A, Rogalla D, Becker H W, Meijer J and Ludwig A 2013 ACS Comb. Sci. 15 401 doi: 10.1021/co4000166
[15]	Beal M S, Hayden B E, Gall T L, Lee C E, Lu X, Mirsaneh M, Mormiche C, Pasero D, Smith D C A, Weld A, Yada C and Yokoishi S 2011 ACS Comb. Sci. 13 375 doi: 10.1021/co100075f
[16]	Cartier C, Feng Z, Faulk J and Scherson D 2015 ECS ElectroChem. Lett. 4 A110
[17]	Schiffmann J G, Kopp J, Geisler G, Kröninger J and Wüllen L 2013 Solid State Nucl. Magn. Reson. 49-50 23 doi: 10.1016/j.ssnmr.2012.11.001
[18]	Schiele A, Hatsukade T, Berkes B B, Hartmann P, Brezesinski T and Janek J 2017 Anal. Chem. 89 8122 doi: 10.1021/acs.analchem.7b01760
[19]	Alberi K, Nardelli M B, Zakutayev A, et al. 2018 J. Phys. D: Appl. Phys. (in publication)
[20]	Morgan D, Ceder G and Curtarolo S 2005 Meas. Sci. Technol. 16 296 doi: 10.1088/0957-0233/16/1/039
[21]	Ong S P, Richards W D, Jain A, Hautier G, Kocher M, Cholia S, Gunter D, Chevrier V L, Persson K A and Ceder G 2013 Comput. Mater. Sci. 68 314 doi: 10.1016/j.commatsci.2012.10.028
[22]	Jain A, Ping S, Chen W, Medasani B, Qu X, Kocher1 M, Brafman M, Petretto G, Rignanese G M, Hautier G, Gunter D and Persson K A 2015 Concurrency Computat.: Pract. Exper. 27 5037 doi: 10.1002/cpe.3505
[23]	Jain A, Ong S P, Hautier G, Chen W, Richards W D, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G and Persson K A 2013 Appl. Phys. Lett. Mater. 1 011002
[24]	Curtarolo S, Setyawan W, Hart G L W, Jahnatek M, Chepulskii R V, Taylor R H, Wang S, Xue J, Yang K, Levy O, Mehl M J, Stokes H T, Demchenko D O and Morgan D 2012 Comput. Mater. Sci. 58 218 doi: 10.1016/j.commatsci.2012.02.005
[25]	Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor R H, Nelson L J, Hart G L W, Sanvito S, Buongiorno-Nardelli M, Mingo N and Levy O 2012 Comput. Mater. Sci. 58 227 doi: 10.1016/j.commatsci.2012.02.002
[26]	Saal J E, Kirklin S, Aykol M, Meredig B and Wolverton C 2013 J. Minerals Met. & Mater. Soc. 65 1501 doi: nerals Met.
[27]	Pizzi G, Cepellotti A, Sabatini R, Marzari N and Kozinsky B 2016 Comput. Mater. Sci. 111 218 doi: 10.1016/j.commatsci.2015.09.013
[28]	Ghiringhelli L M, Carbogno C, Levchenko S, Mohamed F, Huhs G, Lüders M, Oliveira M and Scheffler M 2017 Npj Comput. Mater. 3 46 doi: 10.1038/s41524-017-0048-5
[29]	http://nomad-repository.eu/
[30]	http://compes-x.nims.go.jp/index_en.html
[31]	http://matcloud.cnic.cn/index.html
[32]	Mathew K, Singh A K, Gabriel J J, Choudhary K, Sinnott S B, Davydov A V, Tavazza F and Hennig R G 2016 Comput. Mater. Sci. 122 183 doi: 10.1016/j.commatsci.2016.05.020
[33]	Xiao R J, Li H and Chen L Q 2015 J. Materiomics 1 325 doi: 10.1016/j.jmat.2015.08.001
[34]	http://e01.iphy.ac.cn/www2
[35]	Chen H, Hautier G, Jain A, Moore C, Kang B, Doe R, Wu L, Zhu Y, Tang Y and Ceder G 2012 Chem. Mater. 24 2009 doi: 10.1021/cm203243x
[36]	Gao J, Chu G, He M, Zhang S, Xiao R J, Li H and Chen L Q 2014 Sci. Chin. Phys. Mech. & Astro. 57 1526 doi: Chin. Phys. Mech.
[37]	Ling S G, Gao J, Xiao R J and Chen L Q 2016 Chin. Phys. B 25 018208 doi: 10.1088/1674-1056/25/1/018208
[38]	Hautier G 2016 AIP Conf. Proc. 1765 020009 doi: 10.1063/1.4961901
[39]	Angsten T, Mayeshiba T, Wu H and Morgan D 2014 New J. Phys. 16 015018 doi: 10.1088/1367-2630/16/1/015018
[40]	Wu H, Mayeshiba T and Morgan D 2016 Sci. Data 3 160054 doi: 10.1038/sdata.2016.54
[41]	Sendek A D, Yang Q, Cubuk E D, Duerloo K A N, Cui Y and Reed E J 2017 Energy Environ. Sci. 10 306 doi: 10.1039/C6EE02697D
[42]	Xiao R J, Li H and Chen L Q 2015 Sci. Rep. 5 14227 doi: 10.1038/srep14227
[43]	Wang X L, Xiao R J, Li H and Chen L Q 2017 Phys. Rev. Lett. 118 195901 doi: 10.1103/PhysRevLett.118.195901
[44]	Xiao R J, Li H and Chen L Q 2012 Chem. Mater. 24 4242 doi: 10.1021/cm3027219
[45]	McCalla E, Abakumov A M, Saubanére M, Foix D, Berg E J, Rousse G, Doublet M L, Gonbeau D, Novák P, Tendeloo G V, Dominko R and Tarascon J M 2015 Science 350 1516 doi: 10.1126/science.aac8260
[46]	Kim S, Aykol M, Hegde V I, Lu Z, Kirklin S, Croy J R, Thackeray M M and Wolverton C 2017 Ene. Environ. Sci. 10 2201 doi: 10.1039/C7EE01782K
[47]	Nishijima M, Ootani T, Kamimura Y, Sueki T, Esaki S, Murai S, Fujita K, Tanaka K, Ohira K, Koyama Y and Tanaka I 2014 Nat. Commun. 5 4553 doi: 10.1038/ncomms5553
[48]	Hajiyani H R, Preiss U, Drautz R and Hammerschmidt T 2013 Modell. Simul. Mater. Sci. Eng. 21 074004 doi: 10.1088/0965-0393/21/7/074004
[49]	Kirklin S, Meredig B and Wolverton C 2013 Adv. Energy Mater. 3 252 doi: 10.1002/aenm.201200593
[50]	Sun S, Chen Y and Yu J 2015 J. Phys. Chem. C 119 25770 doi: 10.1021/acs.jpcc.5b08609
[51]	Kirklin S, Chan M K Y, Trahey L, Thackerayc M M and Wolverton C 2014 Phys. Chem. Chem. Phys. 16 22073 doi: 10.1039/C4CP03597F
[52]	Liu M, Rong Z, Malik R, Canepa P, Jain A, Ceder G and Persson K A 2015 Energy Environ. Sci. 8 964 doi: 10.1039/C4EE03389B
[53]	Kamaya N, Homma K, Yamakawa Y, Hirayama M, Kanno R, Yonemura M, Kamiyama T, Kato Y, Hama S, Kawamoto K and Mitsui A 2011 Nat. Mater. 10 682 doi: 10.1038/nmat3066
[54]	Wang X L, Xiao R J, Li H and Chen L Q 2016 Phys. Chem. Chem. Phys. 18 21269 doi: 10.1039/C6CP03179J
[55]	Fujimura K, Seko A, Koyama Y, Kuwabara A, Kishida I, Shitara K, Fisher C A J, Moriwake H and Tanaka I 2013 Adv. Energy Mater. 3 980 doi: 10.1002/aenm.201300060
[56]	Zhu Z, Chu I H and Ong S P 2017 Chem. Mater. 29 2474 doi: 10.1021/acs.chemmater.6b04049
[57]	Qu X, Jain A, Rajput N N, Cheng L, Zhang Y, Ong S P, Brafman M, Maginn E, Curtiss L and Persson K A 2015 Comput. Mater. Sci. 103 56 doi: 10.1016/j.commatsci.2015.02.050
[58]	Borodin O, Olguin M, Spear C E, Leiter K W and Knap J 2015 Nanotechnology 26 354003 doi: 10.1088/0957-4484/26/35/354003
[59]	Korth M 2014 Phys. Chem. Chem. Phys. 16 7919 doi: 10.1039/C4CP00547C
[60]	Aykol M, Kim S, Hegde V I, Snydacker D, Lu Z, Hao S, Kirklin S, Morgan D and Wolverton C 2016 Nat. Communi. 7 13779 doi: 10.1038/ncomms13779
[61]	Xiao R J, Li H and Chen L Q 2018 ElectroChim. Acta 265 244 doi: 10.1016/j.electacta.2018.01.130
[62]	Wang D D, Zhang X P, Xiao R J, Lu X, Li Y P, Xu T H, Pan D, Hu Y S and Bai Y 2018 ElectroChim. Acta 265 244 doi: 10.1016/j.electacta.2018.01.130
[63]	Halls M D and Tasaki K 2010 J. Power Sources 195 1472 doi: 10.1016/j.jpowsour.2009.09.024
[64]	Han Y K, Lee K, Jung S C and Huh Y S 2014 Comput. Theor. Chem. 1031 64 doi: 10.1016/j.comptc.2014.01.014
[65]	Park M S, Park I, Kang Y S, Im D and Doob S G 2016 Phys. Chem. Chem. Phys. 18 26807 doi: 10.1039/C6CP05800K
[66]	Jain A, Hautier G, Ong S P, Dacek S and Ceder G 2015 Phys. Chem. Chem. Phys. 17 5942 doi: 10.1039/C5CP00250H

Discovery and design of lithium battery materials via high-throughput modeling

Discovery and design of lithium battery materials via high-throughput modeling

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 66

相关文章 8

Metrics

本文评价

推荐阅读 0

[1]	Yuan Tian(田原), Turab Lookman, and Dezhen Xue(薛德祯). Efficient sampling for decision making in materials discovery[J]. 中国物理B, 2021, 30(5): 50705-050705.
[2]	王宇琦, 孙晓瑞, 肖睿娟, 陈立泉. Computational screening of doping schemes for LiTi₂(PO₄)₃ as cathode coating materials[J]. 中国物理B, 2020, 29(3): 38202-038202.
[3]	秦明阳, 林泽丰, 魏忠旭, 朱北沂, 袁洁, Ichiro Takeuchi, 金魁. High-throughput research on superconductivity[J]. 中国物理B, 2018, 27(12): 127402-127402.
[4]	尹海清, 姜雪, 刘国权, Sharon Elder, 徐斌, 郑清军, 曲选辉. The materials data ecosystem: Materials data science and its role in data-driven materials discovery[J]. 中国物理B, 2018, 27(11): 118101-118101.
[5]	J Wu, A T Bollinger, X He, I Božović. Combinatorial synthesis and high-throughput characterization of copper-oxide superconductors[J]. 中国物理B, 2018, 27(11): 118102-118102.
[6]	凌仕刚, 高健, 肖睿娟, 陈立泉. High-throughput theoretical design of lithium battery materials[J]. 中国物理B, 2016, 25(1): 18208-018208.
[7]	施思齐, 高健, 刘悦, 赵彦, 武曲, 琚王伟, 欧阳楚英, 肖睿娟. Multi-scale computation methods: Their applications in lithium-ion battery research and development[J]. 中国物理B, 2016, 25(1): 18212-018212.
[8]	金云飞, 明辰, 叶祥熙, 王为民, 宁西京. A simple theoretical model for evaluating the ability to form a single crystal[J]. 中国物理B, 2010, 19(7): 76105-076105.