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Mechanical properties of Fe-rich Si alloy from Hamiltonian

npj Computational Materials 2017年第1期3卷 391-404页

作者： Tetsuo Mohri Ying Chen Masanori Kohyama Shigenobu Ogata arkapol saengdeejing Somesh Kumar Bhattacharya Masato Wakeda Shuhei Shinzato Hajime Kimizuka Institute for Materials Research Tohoku UniversitySendai 980-8577Japan Fracture and Reliability Research Institute School of EngineeringTohoku UniversitySendai 980-8579Japan Research Institute of Electrochemical Energy Department of Energy and EnvironmentNational Institute of Advanced Industrial Science and TechnologyIkedaOsaka 563-8577Japan Department of Mechanical Science and Bioengineering Osaka UniversityOsaka 560-8531Japan Center for Elements Strategy Initiative for Structural Materials Kyoto UniversityKyoto 606-8501Japan Computational Structural Materials Design Group Research Center for Structural MaterialsNational Institute for Materials ScienceTsukuba 305-0047Japan

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 ***,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 *** 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 *** kinds of segregation sites are identified:looser and tighter *** on the site,different segregation mechanisms are ***,the dislocation behavior in the Fe-Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure *** solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation ***,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.

关键词： alloy softening microstructure

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