TY - JOUR
T1 - Molecular dynamic-molecular orbital combined study on the solid state interfacial reaction under mechanical stressing
AU - Senna, M.
AU - Fujiwara, Y.
AU - Isobe, T.
AU - Tanaka, J.
N1 - Funding Information:
We sincerely thank Dr. K. Kawamura and Dr. N. Ohashi of Tokyo Institute of Technology for their help in computer simulation. This work was partly sponsored by Special Coordination Funds for Promoting Science and Technology from the Japanese Science and Technology Agency.
PY - 2001/5/1
Y1 - 2001/5/1
N2 - A feature article based on the authors' works is given on the formation mechanisms of heterometalloxane bonds (HMB) at the solid interface between two dissimilar oxides or hydroxides under mechanical stress. After reviewing present understanding of HMB formation and associated technological advantages, principle and examples of computational analysis of HMB formation process are illustrated by using a molecular dynamics (MD) calculation and a discrete variational (DV)-Xα method, i.e. one of the molecular orbital (MO) calculation methods. Emphasis is laid on the importance of the states of low coordination and lower symmetry of the crystal field. Both states are easily acquired in a binary (hydr)oxide system under mechanical stress and play significant roles on the change of electronic states toward HMB formation and stabilization.
AB - A feature article based on the authors' works is given on the formation mechanisms of heterometalloxane bonds (HMB) at the solid interface between two dissimilar oxides or hydroxides under mechanical stress. After reviewing present understanding of HMB formation and associated technological advantages, principle and examples of computational analysis of HMB formation process are illustrated by using a molecular dynamics (MD) calculation and a discrete variational (DV)-Xα method, i.e. one of the molecular orbital (MO) calculation methods. Emphasis is laid on the importance of the states of low coordination and lower symmetry of the crystal field. Both states are easily acquired in a binary (hydr)oxide system under mechanical stress and play significant roles on the change of electronic states toward HMB formation and stabilization.
KW - Asymmetric Madelung potential
KW - DV-Xα method
KW - Heterometalloxane bond
KW - Mechanochemical reaction
KW - Molecular dynamics
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U2 - 10.1016/S0167-2738(01)00717-2
DO - 10.1016/S0167-2738(01)00717-2
M3 - Conference article
AN - SCOPUS:0035330347
SN - 0167-2738
VL - 141-142
SP - 31
EP - 38
JO - Solid State Ionics
JF - Solid State Ionics
T2 - 14th Intenational Symposium on the Reactivity of Solids
Y2 - 27 August 2000 through 31 August 2000
ER -