Molecular dynamics simulations of glass formation, structural evolution and diffusivity of the Pd-Si alloys during the rapid solidification process

Celtek, M.; Sengül, S.; Domekeli, U.; Guder, V.

doi:10.1016/j.molliq.2022.121163

Cited by 6 publications

(2 citation statements)

References 81 publications

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“…When the Fe content was 1%, 3%, 5%, and 10%, corresponding to temperature ranges of 2000 K-894 K, 2000 K-887 K, 2000 K-887 K, and 2000 K-994 K, respectively, the first peak in the radial distribution function exhibited a distinct non-spiky pattern with clearly resolved symmetric peaks. These characteristics are indicative of the system being in a liquid state within these temperature intervals [30]. Upon further analysis, it was evident that this conclusion aligns closely with other physical properties and demonstrates high experimental reliability.…”

Section: Radial Distribution Function Analysissupporting

confidence: 67%

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Wang,

Gao,

Jin

et al. 2024

Materials

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To explore the crystalline arrangement of the alloy and the processes involving iron (Fe) precipitation, we employed molecular dynamics simulation with a cooling rate of 2 × 1010 for Cu100-XFeX (where X represents 1%, 3%, 5%, and 10%) alloy. The results reveal that when the Fe content was 1%, Fe atoms consistently remained uniformly distributed as the temperature of the alloy decreased. Further, there was no Fe atom aggregation phenomenon. The crystal structure was identified as an FCC-based Cu crystal, and Fe atoms existed in the matrix in solid solution form. When the Fe content was 3%, Fe atoms tended to aggregate with the decreasing temperature of the alloy. Moreover, the proportion of BCC crystal structure exhibited no obvious changes, and the crystal structure remained FCC-based Cu crystal. When the Fe content was between 5% and 10%, the Fe atoms exhibited obvious aggregation with the decreasing temperature of the alloy. At the same time, the aggregation phenomenon was found to be more significant with a higher Fe content. Fe atom precipitation behaviour can be delineated into three distinct stages. The initial stage involves the gradual accumulation of Fe clusters, characterised by a progressively stable cluster size. This phenomenon arises due to the interplay between atomic attraction and the thermal motion of Fe-Fe atoms. In the second stage, small Fe clusters undergo amalgamation and growth. This growth is facilitated by non-diffusive local structural rearrangements of atoms within the alloy. The third and final stage represents a phase of equilibrium where both the size and quantity of Fe clusters remain essentially constant following the crystallisation of the alloy.

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Section: Radial Distribution Function Analysissupporting

confidence: 67%

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Wang,

Gao,

Jin

et al. 2024

Materials

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“…The real-time computation performance of the model supports its in-process use as an RSP observer, e.g., for the feedback control of a UDS system to insure the desirable deposited alloy structure during additive manufacturing processes. Since real-time microstructure analysis of materials by non-destructive and non-invasive methods is technically impractical, the model can be run as an RSP observer in parallel to the actual UDS process, in order to provide real-time estimates of structural features, such as domain size and fractal dimension, as surrogate feedback to the closedloop controller during 3D printing [28][29][30][31][32]. An adaptation scheme can also be designed to improve the simulation fidelity to the RSP process by the real-time identification and adjustment of its calibration parameters.…”

Section: Results Discussion and Conclusionmentioning

confidence: 99%

Uniform Droplet Spraying of Magnesium Alloys: Modeling of Apollonian Fractal Structures on Micrograph Sections

Liao

Kostoglou

Rebholz

et al. 2023

JMMP

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A variety of advanced manufacturing processes have been developed based on the concept of rapid solidification processing (RSP), such as uniform droplet spraying (UDS) for the additive manufacturing of metals and alloys. This article introduces a morphological simulation of fractal dendric structures deposited by UDS of magnesium (Mg) alloys on two-dimensional (2D) planar sections. The fractal structure evolution is modeled as Apollonian packs of generalized ellipsoidal domains growing out of nuclei and dendrite arm fragments. The model employs descriptions of the dynamic thermal field based on superposed Green’s/Rosenthal functions with source images for initial/boundary effects, along with alloy phase diagrams and the classical solidification theory for nucleation and fragmentation rates. The initiation of grains is followed by their free and constrained growth by adjacent domains, represented via potential fields of level-set methods, for the effective mapping of the solidified topology and its metrics (grain size and fractal dimension of densely packed domains). The model is validated by comparing modeling results against micrographs of three UDS-deposited Mg–Zn–Y alloys. The further evolution of this real-time computational model and its application as a process observer for feedback control in 3D printing, as well as for off-line material design and optimization, is discussed.

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Pressure effects on the structure and diffusion of liquid Zr50Cu25Al10Pd15 during rapid solidification: a molecular dynamics simulation study

Guder

2023

Appl. Phys. A

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Molecular dynamics simulations of glass formation, structural evolution and diffusivity of the Pd-Si alloys during the rapid solidification process

Cited by 6 publications

References 81 publications

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Uniform Droplet Spraying of Magnesium Alloys: Modeling of Apollonian Fractal Structures on Micrograph Sections

Pressure effects on the structure and diffusion of liquid Zr50Cu25Al10Pd15 during rapid solidification: a molecular dynamics simulation study

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