Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms

被引：211

作者：

Fujimura, Koji ^{[1
,2
]}

Seko, Atsuto ^{[1
]}

Koyama, Yukinori ^{[1
]}

Kuwabara, Akihide ^{[2
]}

Kishida, Ippei ^{[3
]}

Shitara, Kazuki ^{[1
]}

Fisher, Craig A. J. ^{[2
]}

Moriwake, Hiroki ^{[2
]}

Tanaka, Isao ^{[1
,2
]}

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Sakyo Ku, Kyoto 6068501, Japan

[2] Japan Fine Ceram Ctr, Nanostruct Res Lab, Atsuta Ku, Nagoya, Aichi 4568587, Japan

[3] Osaka City Univ, Dept Mech Engn, Sumiyoshi Ku, Osaka 5588585, Japan

来源：

ADVANCED ENERGY MATERIALS | 2013年 / 3卷 / 08期

关键词：

cluster expansion; first-principles molecular dynamics; LISICON; solid electrolyte; support-vector regression; LISICON SOLID-SOLUTIONS; IONIC-CONDUCTIVITY; AB-INITIO; CRYSTAL-STRUCTURE; DIFFUSION MECHANISMS; MOLECULAR-DYNAMICS; MIGRATION; LI14ZN(GEO4)4; ENERGY; LI;

D O I：

10.1002/aenm.201300060

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A method for efficiently screening a wide compositional and structural phase space of LISICON-type superionic conductors is presented that utilizes a machine-learning technique for combining theoretical and experimental datasets. By iteratively performing systematic sets of first-principles calculations and focused experiments, it is shown how the materials design process can be greatly accelerated, suggesting potentially superior candidate lithium superionic conductors. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：980 / 985

页数：6

共 41 条

[1]

ABRAHAMS I, 1989, ACTA CRYSTALLOGR B, V0045

[2] STRUCTURE DETERMINATION OF LISICON SOLID-SOLUTIONS BY POWDER NEUTRON-DIFFRACTION [J].

ABRAHAMS, I ;

BRUCE, PG ;

WEST, AR ;

DAVID, WIF .

JOURNAL OF SOLID STATE CHEMISTRY, 1988, 75 (02) :390-396

[3] IONIC-CONDUCTIVITY OF LI14ZN(GEO4)4 (LISICON) [J].

ALPEN, UV ;

BELL, MF ;

WICHELHAUS, W ;

CHEUNG, KY ;

DUDLEY, GJ .

ELECTROCHIMICA ACTA, 1978, 23 (12) :1395-1397

[4] Lithium Insertion and Transport in the TiO2-B Anode Material: A Computational Study [J].

Arrouvel, Corinne ;

Parker, Stephen C. ;

Islam, M. Saiful .

CHEMISTRY OF MATERIALS, 2009, 21 (20) :4778-4783

[5] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[6] IONIC-CONDUCTIVITY OF LISICON SOLID-SOLUTIONS, LI2+2XZN1-XGEO4 [J].

BRUCE, PG ;

WEST, AR .

JOURNAL OF SOLID STATE CHEMISTRY, 1982, 44 (03) :354-365

[7] A DEFECT CLUSTER MODEL FOR ION MIGRATION IN SOLID ELECTROLYTES [J].

BRUCE, PG ;

ABRAHAMS, I .

JOURNAL OF SOLID STATE CHEMISTRY, 1991, 95 (01) :74-82

[8] PHASE-DIAGRAM OF THE LISICON, SOLID ELECTROLYTE SYSTEM, LI4GEO4-ZN2GEO4 [J].

BRUCE, PG ;

WEST, AR .

MATERIALS RESEARCH BULLETIN, 1980, 15 (03) :379-385

[9] LIBSVM: A Library for Support Vector Machines [J].

Chang, Chih-Chung ;

Lin, Chih-Jen .

ACM TRANSACTIONS ON INTELLIGENT SYSTEMS AND TECHNOLOGY, 2011, 2 (03)

[10] Mechanisms of Li+ diffusion in crystalline γ- and β-Li3PO4 electrolytes from first principles [J].

Du, Yaojun A. ;

Holzwarth, N. A. W. .

PHYSICAL REVIEW B, 2007, 76 (17)

← 1 2 3 4 5 →