[1]凌仕剛、高健、褚賡、黃杰、肖睿娟、歐陽楚英、李泓、陳立泉.高通量計算在鋰電池材料篩選中的應用[J].中國材料進展,2015,(4):016-25.[doi:10.7502/j.issn.1674-3962.2015.04.03]
LING Shigang,GAO Jian,CHU Geng,et al.Application of High-throughput Calculations for Screening Lithium Battery Materials[J].MATERIALS CHINA,2015,(4):016-25.[doi:10.7502/j.issn.1674-3962.2015.04.03]
點擊復制
高通量計算在鋰電池材料篩選中的應用(
)
中國材料進展[ISSN:1674-3962/CN:61-1473/TG]
- 卷:
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- 期數:
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2015年第4期
- 頁碼:
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016-25
- 欄目:
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特約研究論文
- 出版日期:
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2015-04-30
文章信息/Info
- Title:
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Application of High-throughput Calculations for Screening Lithium Battery Materials
- 作者:
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凌仕剛1、高健1、褚賡1、黃杰1、肖睿娟1、歐陽楚英2、李泓1、陳立泉1
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1.中國科學院物理研究所，北京 100190；
2.江西師范大學，南昌，330027
- Author(s):
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LING Shigang1; GAO Jian1; CHU Geng1; HUANG Jie1; XIAO Ruijuan1; OUYANG Chuying2; LI Hong1; CHEN Liquan1
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1.Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2.Jiangxi Normal University, Nanchang 330027, China
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- 關鍵詞:
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鋰電池材料; 高通量計算; 熱力學計算; 鍵價和方法
- DOI:
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10.7502/j.issn.1674-3962.2015.04.03
- 文獻標志碼:
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A
- 摘要:
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先進電池技術是未來十年世界各國前沿技術競爭的制高點，鋰電池由于具有電壓高、比能量高、充放電壽命長、工作溫度范圍寬等優點，已成為許多移動電子產品、電動汽車以及風電和光伏電儲能的首選。因此更快的開發出能量密度高、安全性好、充放電速度快的高性能鋰電池材料十分必要。借助高通量計算方法，通過設置合理的篩選條件，可加快鋰電池材料的研發。在本工作中，通過使用自主編寫的計算軟件及高通量自動化計算流程，以無機材料晶體結構數據庫中現有的結構為基礎，針對電極材料和固體電解質材料分別應具有的特點，實現了對鋰電池材料的初步篩選。計算結果與現有的實驗數據匯集到一起，形成了龐大的數據庫，進一步借助統計方法進行數據挖掘，有望揭示材料的結構－性能關系及內在物理規律，縮短材料從研發到應用的全過程，為開發全新電池材料乃至電池體系提供有力支持。
- Abstract:
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Advanced cell technology is the world’s leading competition in the next ten years. Lithium batteries are the key to the success of portable electronic products, electrical vehicle and the best choices for the energy storage devices of wind and solar power because of their high voltage, high specific energy density, rapid recharge capability, and wide working temperature range. The development of the next generation lithium battery materials is necessary to achieve higher energy density, better safety, and faster charge discharge speed. The development of new materials is possible to be accelarated by high-throughput calculations and reasonable screening proceduers. In this work, using automated calculation flow designed by ourselves, the initial screening of electrode matreials and solid electrolytes is performed from the Inorganic Crystal Structure Database according to the application requirments. The calculation results and experimental data integrate into a large database, which is hopeful to reveal the realtionship between structure and property, thus shortening the process of materials from discovering to application and providing support for the development of new battery materials and even new battery systems.
更新日期/Last Update:
2015-03-30