The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method,molecular dy...The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method,molecular dynamics simulation,etc,applied to homogeneous and heterogeneous systems.Firstly,we examined the elastic properties based on electronic structure calculations in a homogeneous system and attributed the physical origin of the loss of ductility with increasing Si content to the combined effects of magneto-volume and D03 ordering.As a typical example of a heterogeneity forming a microstructure,we focus on grain boundaries,and segregation behavior of Si atoms is studied through high-precision electronic structure calculations.Two kinds of segregation sites are identified:looser and tighter sites.Depending on the site,different segregation mechanisms are revealed.Finally,the dislocation behavior in the Fe-Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure calculations.The solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation line.Furthermore,the clue to the peculiar work hardening behavior is discussed based on kinetic Monte Carlo simulations by focusing on the preferential selection of slip planes triggered by kink nucleation.展开更多
Carb on nanospheres(XC-72R)were functionalized by boron-oxygen(B-O)through coannealing with boric acid,to which highly dispersed palladium nanoparticles(Pd NPs)(-1.7 nm)were immobilized by a wet chemical reduction for...Carb on nanospheres(XC-72R)were functionalized by boron-oxygen(B-O)through coannealing with boric acid,to which highly dispersed palladium nanoparticles(Pd NPs)(-1.7 nm)were immobilized by a wet chemical reduction for the first time.The resultant Pd/OB-C catalystexhibits significantly improved activity for the dehydrogenation from formic acid(FA)compared to pristine XC-72R supported Pd NPs(Pd/C).Impressively,by adding melamine precursor,the B-0 and nitrogen(N)-functionalized product OB-C-N displays an extremely high B content,ca.34 times higher than OB-C.The Pd/OB-C-N catalyst with an ultrafine Pd particle size of-1.4 nm shows a superb activity,with a turnoverfrequency(TOF)as high as 5,354 h^-1 at 323 K,owing to the uniform ultrafine Pd NPs and the effect from B-0 and N functionalities.展开更多
基金supported by the JST Industry-Academia Collaborative Programs,“Materials Strength from Hamiltonian”,and by the Elements Strategy Initiative for Structural Materials(ESISM)through MEXT,Japansupported by a Grant-in-Aid for Scientific Research on Innovative Area“Bulk Nanostructured Metals”and by the Computational Materials Science Initiative(CMSI),MEXT,Japanthe K computer provided by the RIKEN Advanced Institute for Computational Science through the HPCI System Research project(Project ID:hp130016,hp140233,hp150235).
文摘The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method,molecular dynamics simulation,etc,applied to homogeneous and heterogeneous systems.Firstly,we examined the elastic properties based on electronic structure calculations in a homogeneous system and attributed the physical origin of the loss of ductility with increasing Si content to the combined effects of magneto-volume and D03 ordering.As a typical example of a heterogeneity forming a microstructure,we focus on grain boundaries,and segregation behavior of Si atoms is studied through high-precision electronic structure calculations.Two kinds of segregation sites are identified:looser and tighter sites.Depending on the site,different segregation mechanisms are revealed.Finally,the dislocation behavior in the Fe-Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure calculations.The solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation line.Furthermore,the clue to the peculiar work hardening behavior is discussed based on kinetic Monte Carlo simulations by focusing on the preferential selection of slip planes triggered by kink nucleation.
文摘Carb on nanospheres(XC-72R)were functionalized by boron-oxygen(B-O)through coannealing with boric acid,to which highly dispersed palladium nanoparticles(Pd NPs)(-1.7 nm)were immobilized by a wet chemical reduction for the first time.The resultant Pd/OB-C catalystexhibits significantly improved activity for the dehydrogenation from formic acid(FA)compared to pristine XC-72R supported Pd NPs(Pd/C).Impressively,by adding melamine precursor,the B-0 and nitrogen(N)-functionalized product OB-C-N displays an extremely high B content,ca.34 times higher than OB-C.The Pd/OB-C-N catalyst with an ultrafine Pd particle size of-1.4 nm shows a superb activity,with a turnoverfrequency(TOF)as high as 5,354 h^-1 at 323 K,owing to the uniform ultrafine Pd NPs and the effect from B-0 and N functionalities.
