Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts

Wen, Dadong; Deng, Yonghe; Liu, Jian; Tian, Zean; Peng, Ping

doi:10.1016/j.commatsci.2017.07.040

Cited by 22 publications

(2 citation statements)

References 33 publications

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“…This phenomenon was indeed observed both in experiment 1,[8][9][10]16,17 and in atomistic simulation. 2,11,[18][19][20] Therefore, both hcp and bcc phases can show up even at large supercoolings in Tb.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of phase competition in terbium

Song

Mendelev

2018

The Journal of Chemical Physics

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The competition among multiple solid phases determines the final microstructures of a material. Such competition can originate at the very beginning of the solidification process. We report the results of molecular dynamics simulation of the phase competition between the hexagonal close-packed (hcp), facecentered cubic (fcc), and body-centered cubic (bcc) phases during the solidification of pure Tb. We found that the liquid supercooled below the hcp melting temperature has both bcc and hcp/fcc nuclei, but only the bcc nuclei grow such that the liquid always solidifies into the bcc phase, even at temperatures where the hcp phase is more stable. The hcp phase can only form in the last liquid droplet or at the bcc grain boundaries. Depending on the bcc grain orientations, the hcp phase jammed between the bcc grains either completely disappears or slowly grows via a solid-state massive transformation mechanism. Once the hcp phase becomes large enough, the stresses associated with its appearance can trigger a martensitic transformation. Yet, not the entire bcc phase is consumed by the martensitic transformation and the remaining bcc phase is transformed into the hcp phase via the solid-state massive transformation mechanism. Finally, if the supercooling is too large, the nucleation becomes almost barrier free and the liquid solidifies into a structure consisting of ultrafine hcp and bcc grains after which the bcc phase quickly disappears.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of phase competition in terbium

Song

Mendelev

2018

The Journal of Chemical Physics

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“…Together with the developing technology and the HP techniques, today the pressure for the condensed phases has become an important variable such as temperature [6]. In the past years, microstructural changes on these systems have been successfully explained by applying HP to many monatomic metals using MD simulation method [11][12][13][14][15][16][17][18]. The world is experiencing a digital revolution, and this revolution continues to progress rapidly from day to day.…”

Section: Introductionmentioning

confidence: 99%

Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Sengül

Celtek

2018

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi

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Structural evolution of monatomic metallic liquid hafnium under high pressures of 0-50 GPa has been investigated by molecular dynamics (MD) simulations using the tight-binding (TB) many body potentials during rapidly solidified processes. The structural evolution and glass formation (GF) process have been analyzed by using pair distribution functions (PDF), Wendt-Abraham (R WA) parameter, Honeycutt-Andersen (HA) and Voronoi tessellation (VT) methods. When the system has been cooled with a cooling rate of 2x10 13 Ks-1 , the glassy states are obtained for P≤40 GPa pressures and the crystalline phase is obtained at P=50 GPa pressure. The number of face-centered cubic (fcc) and hexagonal close-packed (hcp) (fcc + hcp) type bonded pairs increase dramatically, while the number of perfect icosahedra, distorted icosahedra and body-centered cubic (bcc) type bonded pairs decreases with increasing of pressure. This is an indication that the solidification process of the system begins with nucleation in the liquid and that nucleation growth with increasing pressure continues to develop. The results show that the variation of local atomic bonded pairs is of great importance to understand the glass formation and crystallization process. However, it has been observed that the applied high pressure (HP) weakened icosahedral order and increased the fraction of other clusters in glassy hafnium at low temperatures. Furthermore, it has been observed that all glass transition temperatures (Tg), main bond types and main base clusters change with increasing pressure.

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Pressure effect on structure and properties of rapidly cooled Mg70Zn30 alloy

Zhou

Tian

et al. 2020

J Mater Sci

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Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts

Cited by 22 publications

References 33 publications

Molecular dynamics simulation of phase competition in terbium

Molecular dynamics simulation of phase competition in terbium

Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Pressure effect on structure and properties of rapidly cooled Mg70Zn30 alloy

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