First principles application for mechanical properties of Ti-doped W particles enhanced U matrix composite  

作　　者：Jian-Bo Qi Li-Li Ru Guang-Xin Wu Jie-Yu Zhang Kuo-Chih Chou 

机构地区：[1]State Key Laboratory of Advanced Special Steel,Shanghai University [2]Institute of Metallurgy,China North Nuclear Fuel Co. Ltd [3]Department of Physical Chemistry,University of Science and Technology Beijing

出　　处：《Rare Metals》2018年第9期815-822,共8页稀有金属（英文版）

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)

摘　　要：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.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.

关 键 词：First principles U/W interface DIFFUSE Work of adhesion Electronic structure 

分 类 号：TB331[一般工业技术—材料科学与工程]