Computation Materials LIB Electrodes-material,feature,mechanism,prediction 12 (a) 600 Total DOS Zn 500 6 LigZnCo2O4 Co 8 400 6 300 Suo(r) 9coo(r) 4 ()6 100 anco(r) () .4 (a)nm0.125 b)n=0.25 (©月 Energy (eV) ZnCo204+8Lit 8e-Zn 2Co+4Li2O (1) Zn+Lit+e→Lizn (2) Zn LizO+ZnO+2Li*2e (3) 2Co +2Li2O-2CoO+4Li*+4e (4) 2Co0+2/3Li20→2/3Co304+4/3Lit+4/3e (5) ZnCo segregation in Li ZnCo,O,with high Li compositions may ZnCo segregation cause the deterioration of Li capacity upon charging progress. SCIENTIFIC REPORTS 6:36717 DOl:10.1038/srep36717
LIB Electrodes – material, feature, mechanism, prediction ZnCo segregation r (Å) Li9ZnCo2O4 ZnCo segregation in LixZnCo2O4 with high Li compositions may cause the deterioration of Li capacity upon charging progress. Computation + Materials
Computation Design>MORE materials and applications THE U.S.MATERIALS GENOME INITIATIVE National Academy of Sciences(1995) Accelerating Our Pace The phrase"materials by design”(材料设计) with an increasingly theoretical component to the design process,is becoming a reality.Researchers are thus using theory and computation to "design" materials. Pe Human Weifare Clean Energy Computational Tools U. Experimental Digital Tools Data Materials Innovation Infrastructure Materials Design National Secur Next Generation Workforce
Computation + Design → MORE materials and applications National Academy of Sciences (1995) The phrase “materials by design”(材料设计) with an increasingly theoretical component to the design process, is becoming a reality. Researchers are thus using theory and computation to “design” materials