Structure and thermodynamic properties of UCu5TAl6 (T=Cr, Mn and Fe)

Qian, Ping; Su, Wei; Shen, Jiang; Chen, Nan‐Xian

doi:10.1016/j.commatsci.2007.11.008

Cited by 5 publications

(2 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The interatomic pair potentials created by Chen's lattice inversion method 27,28 are used in our structure optimization. This kind of pair potentials has shown excellent performance in various studies of complicated structures, including phase stability of rare-earth Gd(Fe,T) 12 (T = Cr, Mo, Ti, V, Si) phases, 27 thermodynamic properties of UCu 5 TAl 6 (T = Cr, Mn, Fe), 29 and the dislocation configuration of metal/SiC interfaces. 30 Thirty-six pair-potential functions in Morse-potential form for Al, Co, Cr, Cu, Fe, Ni, Ti, and Zn are created by Chen's lattice inversion method.…”

Section: Results and Analysesmentioning

confidence: 99%

Paracrystalline property of high-entropy alloys

Wang

2013

AIP Advances

View full text Add to dashboard Cite

Atomic structure models of six-component high-entropy alloys with body-centered cubic structure are successfully built according to the principle of maximum entropy for the first time. The lattice distortion parameters g of seven typical high-entropy alloys are calculated. From the optimized lattice configuration of high-entropy alloys, we show that these alloys are ideal three-dimensional paracrystals. The formation mechanism, structural feature, mechanical property, and application prospect of high-entropy alloys are discussed in comparison with the traditional alloys. The novel properties of body-centered cubic high-entropy alloys are attributed to the failure of dislocation deformation mechanism and the difficulty of directed particle diffusion.

show abstract

Section: Results and Analysesmentioning

confidence: 99%

Paracrystalline property of high-entropy alloys

Wang

2013

AIP Advances

View full text Add to dashboard Cite

show abstract

“…The Chen-Möbius method has been applied to many material systems such as ionic crystals, [22] semiconductors, [23] metalrare earth compounds, [24] metal/MgO interfacial system, [25] metal/SiC interfacial system, [26][27][28] random allays system, [29] and metal/GaN interfacial system. [30] As a further application of Chen-Möbius inversion, we now investigate the metal/ZnO interfacial system.…”

Section: Introductionmentioning

confidence: 99%

Interfacial potential approach for Ag/ZnO (0001) interfaces

et al. 2014

Self Cite

View full text Add to dashboard Cite

Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen—Möbius inversion method. We focus on the interface structure of the metal (111)/ZnO (0001) in this work. The interfacial potentials of Ag—Zn and Ag—O are obtained. These potentials can be used to solve some problems about Ag/ZnO interfacial structure. Three metastable interfacial structures are investigated in order to check these potentials. Using the interfacial potentials we study the procedure of interface fracture in the Ag/ZnO (0001) interface and discuss the change of the energy, stress, and atomic structures in tensile process. The result indicates that the exact misfit dislocation reduces the total energy and softens the fracture process. Meanwhile, the formation and mobility of the vacancy near the interface are observed.

show abstract