Energetic, structural and mechanical properties of terraced interfaces

Dodaran, M.; Wang, Jian; Chen, Youxing; Meng, W. J.; Shao, Shuai

doi:10.1016/j.actamat.2019.04.016

Cited by 16 publications

(3 citation statements)

References 65 publications

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“…First, we assume that a disconnection on the R(1) interface can be viewed as a segment of the R(2) interface and vice versa. This assumption is consistent with the myriad observation from atomistic simulations and experiments 29,30 . In this representation, an arbitrarily curved interface can be decomposed into segments of R(1) and R(2) interfaces, as illustrated in Fig.…”

Section: A Dual-reference Interface Modelsupporting

confidence: 90%

Disconnection-Mediated Migration of Interfaces in Microstructures: I. continuum model

Han,

Srolovitz,

Salvalaglio

2021

Preprint

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A long-standing goal of materials science is to understand, predict and control the evolution of microstructures in crystalline materials. Most microstructure evolution is controlled by interface motion; hence, the establishment of rigorous interface equations of motion is a universal goal of materials science. We present a new model for the motion of arbitrarily curved interfaces that respects the underlying crystallography of the two phases/domains meeting at the interface and is consistent with microscopic mechanisms of interface motion; i.e., disconnection migration (line defects in the interface with step and dislocation character). We derive the equation of motion for interface migration under the influence of a wide range of driving forces. In Part II of this paper [Salvalaglio, Han and Srolovitz, 2021], we implement the interface model and the equation of motion proposed in this paper in a diffuse interface simulation approach for complex morphology and microstructure evolution.

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Section: A Dual-reference Interface Modelsupporting

confidence: 90%

Disconnection-Mediated Migration of Interfaces in Microstructures: I. continuum model

Han,

Srolovitz,

Salvalaglio

2021

Preprint

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“…Classical molecular dynamics (MD) simulations have the capability to yield detailed understanding of the kinetic processes that occur during solidification [7]. MD simulations are also well suited for obtaining the solid-solid [8] as well as the CM anisotropic interfacial properties, such as the kinetic coefficient [9,10] and the interfacial free energy [11,12], as well as providing insights into the microstructural pattern formation during solidification [13].…”

Section: Introductionmentioning

confidence: 99%

Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification

Kavousi

Novak

Baskes

et al. 2019

Modelling Simul. Mater. Sci. Eng.

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We developed new interatomic potentials, based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism, for Ti, Ni, and the binary Ti–Ni system. These potentials were fit to melting points, latent heats, the binary phase diagrams for the Ti rich and Ni rich regions, and the liquid phase enthalpy of mixing for binary alloys, therefore they are particularly suited for calculations of crystal-melt (CM) interface thermodynamic and transport properties. The accuracy of the potentials for pure Ti and pure Ni were tested against both 0 K and high temperature properties by comparing various properties obtained from experiments or density functional theory calculations including structural properties, elastic constants, point-defect properties, surface energies, temperatures and enthalpies of phase transformations, and diffusivity and viscosity in the liquid phase. The fitted binary potential for Ti–Ni was also tested against various non-fitted properties at 0 K and high temperatures including lattice parameters, formation energies of different intermetallic compounds, and the temperature dependence of liquid density at various concentrations. The CM interfacial free energies obtained from simulations, based on the newly developed Ti–Ni potential, show that the bcc alloys tend to have smaller anisotropy compared with fcc alloys which is consistent with the finding from the previous studies comparing single component bcc and fcc materials. Moreover, the interfacial free energy and its anisotropy for Ti-2 atom% Ni were also used to parameterize a 2D phase field (PF) model utilized in solidification simulations. The PF simulation predictions of microstructure development during solidification are in good agreement with a geometric model for dendrite primary arm spacing.

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“…(Figure S8). , These disconnections coupled with local strain concentrations could serve as nucleation sites to emit lattice defects such as partial dislocations, staking faults, and nanotwins. Given the low stacking fault energy (SFE) of fcc Co, it is energetically favorable to nucleate a group of Shockley partial dislocations at the Cu/Co interface and then form high-density stacking fault bands in Co film (details can be found in Figure S8e and Supplementary Note 1).…”

mentioning

confidence: 99%

High Strength and Low Coercivity of Cobalt with Three-Dimensional Nanoscale Stacking Faults

et al. 2021

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Lower coercivity (H C) and magnetic anisotropy (K 1) coupled with high mechanical strength are essential properties for Co-based soft magnetic thin films; however, the strength-coercivity trade-off limits their development. Co with face centered cubic structure (fcc) exhibits lower H C and K 1 than its grand hexagonal close packed structure (hcp); however, metastable fcc-phase Co is hard to stabilize. Here, by using Cu (100) seed layer, we synthesized micron-thick fcc Co films with self-formed three-dimensional nanoscale stacking faults (3D-nSFs) that could achieve high strengths without sacrificing soft magnetic properties. The 3D-nSFs, induced by the Co/Cu interface, could not only stabilize the metastable fcc Co to yield lower H C but also impede dislocation motion to strengthen Co films. More importantly, we successfully tailored the density of 3D-nSFs and confirmed a large variation in magnetic coercivity (by 100%) and indentation hardness (by 25%). This work provides a new strategy for integrated performance optimization by interface design and strain engineering.

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Energetic, structural and mechanical properties of terraced interfaces

Cited by 16 publications

References 65 publications

Disconnection-Mediated Migration of Interfaces in Microstructures: I. continuum model

Disconnection-Mediated Migration of Interfaces in Microstructures: I. continuum model

Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification

High Strength and Low Coercivity of Cobalt with Three-Dimensional Nanoscale Stacking Faults

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