2019/06/17 by Mehrdad Yousefi, Yousefi, Mehrdad
Earth and Planetary Sciences · Materials Science · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Microstructure and mechanical properties #Solidification and crystal growth phenomena #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.1907.01461
openalex publication_date 2019/06/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this research, atomistic molecular dynamics simulations are combined with\nmesoscopic phase-field computational methods in order to investigate\nphase-transformation in polycrystalline Aluminum microstructure. In fact,\nmicrostructural computational modeling of engineering materials could help to\noptimize their mechanical properties for industrial applications (e.g.\ndirectional solidification for turbine blades). As a result, a multiscale\nmodeling approach is developed to find a relation between manufacturing\nvariables (e.g. temperature) and microstructural properties of crystalline\nmaterials (e.g. grain size), which could be used to develop an advanced\nmanufacturing process for sensitive applications. The results show that\natomistic modeling of grain growth could be used as a first-principle approach\nin order to study phase transformation's kinetics, which could capture\nmorphology of polycrystalline materials more accurately. On the other hand,\nphase-field mesoscopic approach needs less computational efforts, but still it\nrelies on semi-empirical data to capture accurate phase transformation regimes,\nwhich makes this approach suitable for rapid examining of new manufacturing\nconditions as well as its effects on microstructural properties of\npolycrystalline materials.\n