The stability, bonding, work of adhesion and electronic structure of the U/W interface with and without Ti were investigated by first principles to explore the me- chanical properties of W particles enhanced U-Ti allo...The stability, bonding, work of adhesion and electronic structure of the U/W interface with and without Ti were investigated by first principles to explore the me- chanical properties of W particles enhanced U-Ti alloy matrix composite as a construction material. The calculated results indicate that the preferable orientation of the U/W interfacial structure is （001）U/（110）w crystallographic plane, Ti atoms originating from U slab are prone to diffuse into W slab through the interface, and additional Ti in U matrix is the stronger adhesion to W, with an ideal work of adhesion of 6.93 J.m-2 for U-Ti/W interface, relative to the value of 6.72 J.m-2 for clean U/W interface. The stronger adhesion performance is due to the increase in valence electron hybridization for U-Ti/W compared with U/W interface, as evidenced by the characteristic of the local density of states for the interfacial atoms.展开更多
基金financially supported by the National Natural Science Foundation of China(Nos.51074103 and 51104098)shanghai university scientific selection and cultivation for outstanding young teachers in special fund and Innovation Program of Shanghai University (SDCX2012011)
文摘The stability, bonding, work of adhesion and electronic structure of the U/W interface with and without Ti were investigated by first principles to explore the me- chanical properties of W particles enhanced U-Ti alloy matrix composite as a construction material. The calculated results indicate that the preferable orientation of the U/W interfacial structure is （001）U/（110）w crystallographic plane, Ti atoms originating from U slab are prone to diffuse into W slab through the interface, and additional Ti in U matrix is the stronger adhesion to W, with an ideal work of adhesion of 6.93 J.m-2 for U-Ti/W interface, relative to the value of 6.72 J.m-2 for clean U/W interface. The stronger adhesion performance is due to the increase in valence electron hybridization for U-Ti/W compared with U/W interface, as evidenced by the characteristic of the local density of states for the interfacial atoms.
