Atomistic calculations of interfacial energies, nucleus shape and size of θ′ precipitates in Al–Cu alloys

Structure and transport properties of the liquid Al80Cu20 alloy – A molecular dynamics study

“…An interesting one, namely that given by Hu et al [23], which gained the author's particular interest, presents a MD study based on MEAM potential, which would build a good background for the present investigation. However, as it has been found herein, the parameters devised by Hu et al [23] are insufficient to correctly reproduce the available experimental and ab initio molecular dynamics data of structural and dynamic properties of the liquid Al 80 Cu 20 alloy properties examined. Therefore, a new set of screening parameters has been developed to provide a correct description of the liquid phase which will be helpful in further studies, concerning liquid-solid phase transition.…”

“…Several interatomic potentials for Al-Cu systems can be found in the literature, a detailed review of them was presented in the work of Apostol and Mishin [21] however most of them had been developed to describe the mechanism of Al-Cu alloy strengthening by the AlCu-h phase and very well described in several papers [21,23]. An interesting one, namely that given by Hu et al [23], which gained the author's particular interest, presents a MD study based on MEAM potential, which would build a good background for the present investigation.…”

Atomistic modeling of interfaces and their impact on microstructure and properties

“…Many examples of studies of semicoherent metal-metal interfaces have been reviewed in Ref. [298] (see [142] for a more recent example). When potentials cannot accurately describe the chemistry of the system, hybrid approaches have been employed combining first-principles supercells with continuum elasticity models to parameterize separate contributions to the interface energy arising from chemical, strain and misfit-dislocation contributions.…”

“…Computationally, MEAM is slower than regular EAM but can be more accurate for transition metals. MEAM potentials have been constructed for a number of fcc [134][135][136], hcp [137,138] and bcc [132,139] metals, as well as a few binary systems [140][141][142][143][144]. Even potentials for strongly covalent elements such as C [145], Si [130,131] and Ge [131] have been proposed, along with potentials for metal-nonmetal systems such as Fe-C [146], Fe-H [147], Ti-C and Ti-N [148].…”

First-principles study of fcc-Ag/bcc-Fe interfaces

“…18,19 A good and consistent agreement in the description of the coherent interfaces (e.g., work of separation and interfacial energy) using the EAM potentials and DFT calculations would add more reliability for further applications of the EAM potentials to semicoherent or incoherent interfaces. 15,20 In the present work, without trying to establish the exact physical parameters for semicoherent interfaces containing line defects, we perform first-principles calculations of the coherent and semicoherent interfaces to determine the work of separation and the excess interfacial energy. The information for the coherent interface itself is very important.…”