TY - JOUR
T1 - Ab initio pair potentials at metal-ceramic interfaces
AU - Yao, Yugui
AU - Zhang, Ying
PY - 1999/6/14
Y1 - 1999/6/14
N2 - A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.
AB - A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.
KW - Ab initio
KW - Interatomic potential
KW - Interface
UR - http://www.scopus.com/inward/record.url?scp=0345984471&partnerID=8YFLogxK
U2 - 10.1016/S0375-9601(99)00263-7
DO - 10.1016/S0375-9601(99)00263-7
M3 - Article
AN - SCOPUS:0345984471
SN - 0375-9601
VL - 256
SP - 391
EP - 398
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 5-6
ER -