The atomic structure of liquid Fe–C alloys

Pan, Shaopeng; Feng, Shidong; Qiao, J.W.; Dong, Bangshao; Qin, Jingyu

doi:10.1016/j.jallcom.2015.06.252

Cited by 19 publications

(10 citation statements)

References 36 publications

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“…A deeper understanding of the structures of metal melts are essential for the design and production of many metallic materials. For example, both the solidification processes of casting metals and the glass transition processes of amorphous alloys begin with the metallic melts (Kita et al, 1994 ; Debenedetti Pablo and Stillinger, 2001 ; Ganesh and Widom, 2008 ; Pan et al, 2015 ). In other words, melts are the “parent states” of metallic materials.…”

Section: Introductionmentioning

confidence: 99%

Probing the Microstructure in Pure Al & Cu Melts: Theory Meets Experiment

et al. 2020

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In the present work, a new model of the atomic cluster structure, which is determined by metal Wulff construction with the crystal structure inside, is proposed to describe the structures of metallic melts. The shapes of the structures are determined by surface energies of different crystal plane groups, calculated from density functional theory (DFT), while the size is given by the pair distribution function (PDF) of the experimental high-temperature X-ray diffraction (HTXRD). Taking Aluminum (Al) and Copper (Cu) as the representative examples, we demonstrate that the simulated XRD curves from present models match the experimental results quite well, not only regarding the position and width of the peaks but also the relative intensity of the first and second peaks. These results indicate a successful model to describe the properties of metallic melts. The model also explains a main peak deviation phenomenon between the XRD of metallic melt and the solid ones in pure metal Al. Finally, a physical picture of metallic melt is given, which is mainly composed of atomic cluster structures and free atoms around them.

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Section: Introductionmentioning

confidence: 99%

Probing the Microstructure in Pure Al & Cu Melts: Theory Meets Experiment

et al. 2020

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“…Then, configurations were simulated for 6 ps with the time step of 3 fs to produce structural function at 1727 °C. Then, a thousand of configurations were used to calculate the atomic coordination [ 27 ].…”

Section: Methodsmentioning

confidence: 99%

The Formation of Nanoparticles and Their Competitive Interaction with Twins during Eutectic Si Growth

et al. 2018

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In order to investigate the competitive interaction between nanoparticles and twin, the eutectic Si microstructures in Al–10Si (wt. %) base alloys with exclusive and combined addition of Sr and Sb are characterized by combined TEM and atom probe tomography (APT). The chemical short range order in Sb–Sb and Sb–Sr pairs is revealed by ab initio molecular dynamics simulation, which promotes the formation of clusters and nanoparticles. The coexistence of nanoparticles and twins is observed in Sb containing alloys, with a negative correlation in the corresponding number density, owing to the competitive stacking of precursors and individual atoms at the solid–liquid interface. Large size particles around 70 nm with a uniform distribution of Sr atoms are formed in Al–10Si–0.35Sb–0.015Sr (wt. %) alloys, due to the precursor aggregation and homogeneous nucleation in the droplets that nucleation are depressed. A model for the formation of nanoparticles and their interaction with twins is proposed.

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“…Therefore, the role of the Co atoms in U-Co alloys is similar to the metalloid (such as B, C and Si in FeBC, FeSiC amorphous alloys (Ganesh and Widom, 2008;Pan et al, 2009; TABLE 1 | The positions of the first peaks of PDFs (Å), the positions of the two subpeaks in U-U PDFs (Å), and the calculated atomic radii (Å) are listed for U 50 Co 50 , U 67 Co 33 , and U 86 Co 14 melts. Pan et al, 2015)). Namely, the Co atoms are the core of the chemical short range orders, which local structures will construct the bones of the U-Co melts.…”

Section: Lists the Calculated Atomic Size Ratio R Pmentioning

confidence: 99%

Origin of Local Structures of U-Co Melts: A First-Principles Study

Zhang

Sun

et al. 2022

Front. Mater.

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The local structures of U-Co melts have been studied by first-principle calculations. Two sub-peaks are observed in the first peaks of U-U pair distribution functions. The Voronoi polyhedral analyses also show two separate core-shell U-U distances. Therefore, the calculated results propose that U atoms will play dual roles, “chemical” and “topological”, in the local structures of U-Co melts. In addition, the chemical effect of U atoms will be strengthened when containing more U atoms. The interaction of Co and U atoms is slightly affected by the compositions. The Co-centered clusters are mostly prism-like or antiprism-like polyhedral, which can be predicted by the solute-solvent model. The distribution of the coordinated numbers of Co atoms is much narrower than that of U atoms, showing relatively stable Co-centered clusters. The chemical and topological roles of U atoms are intuitively observed in the electron density of U-Co melts, which presents both metallic and covalent bonding characteristics for U-U bonds. In the end, we conclude that the partial localization of U 5f-electron is responsible for the dual roles of U atoms. The present results provide a theoretical understanding of the origin of the local structures of U-Co melts.

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The atomic structure of liquid Fe–C alloys

Cited by 19 publications

References 36 publications

Probing the Microstructure in Pure Al & Cu Melts: Theory Meets Experiment

Probing the Microstructure in Pure Al & Cu Melts: Theory Meets Experiment

The Formation of Nanoparticles and Their Competitive Interaction with Twins during Eutectic Si Growth

Origin of Local Structures of U-Co Melts: A First-Principles Study

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