The consolidation process of nanocrystallineα-Fe from single crystal grains is simulated and its relaxed atomic structure is obtained using molecular dynamics method.A uniaxial tensile“computer experiment”on this model nanocrystalline material proves that this“material”is mechanically stable and may be useful for the further studies on its mechanical and physical properties.As prepared nanocrystallineα-Fe consists of a crystalline component and a grain boundary component.This result agrees with experimental facts qualitatively.The calculated radial distribution function shows that the structure of the grain boundary component of nanocrystallineα-Fe appears to have an atomic distribution of short-range order.
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机译：From Molecular to Process Simulation: Novel Approaches to the Prediction of Phase Equilibria and PVT Behavior Based on Molecular/Quantum Mechanics and Molecular Dynamics Simulations
机译：Exploring the proton Conductance and Drug Resistance of Bm2 Channel through molecular Dynamics simulations and Free Energy Calculations at Different pH Conditions
机译：moglicheiten und Grenzen der sImULaTION mit Hilfe des“sYsTEm - DYNamICs”ansatzen von Forrester als methode der Untersuchung complexer systeme am Beispiel eines typischen Transportsystems der Luft - und Raumfahrt
