Atomic structure evolution during solidification of liquid niobium from<i>ab initio</i>molecular dynamics simulations

Debela, Tekalign Terfa; Wang, Xuanding; Cao, Q.P.; Zhang, D X; Wang, S Y; Wang, C Z; Jiang, J.Z.

doi:10.1088/0953-8984/26/5/055004

Cited by 19 publications

(14 citation statements)

References 51 publications

(56 reference statements)

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“…However, the VPs will be distorted to many other VP forms when compared to their crystalline counterparts because of the thermal noise or atoms in the amorphous system. Therefore, only the most frequently observed VPs from previous studies 43 Fig. 5, and the higher (0,0,12,0) fraction for Si indicates that the ideal icosahedral structures are prone to construct around Si atoms, while the distorted icosahedral structures are mainly constructed around Ti and Si atoms.…”

Section: Resultsmentioning

confidence: 78%

Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study

Chen

et al. 2015

RSC Adv.

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Ti 60 Zr 10 Ta 15 Si 15 bulk metallic glass (BMG) has been proven to have potential for use in orthopedic bone fixation devices, and further studies on its structural properties and deformation mechanism under uniaxial tension have been conducted using molecular dynamics (MD) simulations. The Honeycutt-Andersen (HA) index analysis, Voronoi tessellation method and Warren-Cowley short-range order parameter are employed to investigate its structural properties. The results show a high content of icosahedral-like structures, which suggests an amorphous state and a trend for silicon to pair with a metal atom. In its tensile test, the Ti 60 Zr 10 Ta 15 Si 15 bulk metallic glass showed good ductility and an estimated Young's modulus of about 93GPa, which is close to the experimental value. Local strain distribution was used to analyze the deformation mechanism, and the results show that shear bands develop homogeneously, which enhances the plasticity.The Voronoi tessellation analysis and HA index were used to further investigate the plastic/elastic deformation mechanism. The results of the HA analysis show that icosahedral local structures (1551, 1541, 1431) transfer to less dense structures (1422 and 1311), which shows an increase of open volume which can be attributed to the formation of the shear bands. In addition, the Voronoi tessellation analysis also shows a notable change from perfect icosahedra to distorted icosahedra. Further investigation shows the variations of the Voronoi index are mostly the Ti and Si-centered clusters. This suggests that the structures around Ti and Si atoms undergo a severe evolution during the tension process.

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Section: Resultsmentioning

confidence: 78%

Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study

Chen

et al. 2015

RSC Adv.

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“…Recently, it was also revealed in pure liquid Ce [20], supercooled liquid Zr 41.2 Ti 13.8 Cu 12.5 Ni 10 Be 22.5 [23] and liquid La 50 Al 35 Ni 15 [47], remaining as an intriguing but still elusive phenomenon in metallic liquids. For several monoatomic metallic liquids (i.e., Al, Zn, Sn and In), Lou et al [21] found that the interatomic distances between the center atom and those on the first shell contract with increasing temperature, which promotes deeper understanding on the atomic structure evolution in metallic liquids [22,[24][25][26][27]29,[31][32][33][34][36][37][38]51]. The wide liquid region of gallium (Ga) with a low melting temperature (303 K) and extremely high boiling point (2477 K) at atmospheric pressure could facilitate a detailed study of its temperature-dependent liquid structure.…”

Section: Introductionmentioning

confidence: 99%

Temperature-dependent structure evolution in liquid gallium

Xiong

Wang

et al. 2017

Acta Materialia

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Temperature-dependent atomistic structure evolution of liquid gallium (Ga) has been investigated by using in situ high energy X-ray diffraction experiment and ab initio molecular dynamics simulation. Both experimental and theoretical results reveal the existence of a liquid structural change around 1000 K in liquid Ga. Below and above this temperature the liquid exhibits differences in activation energy for self-diffusion, temperature-dependent heat capacity, coordination numbers, density, viscosity, electric resistivity and thermoelectric power, which are reflected from structural changes of the bond-orientational order parameter Q 6 , fraction of covalent dimers, averaged string length and local atomic packing. This finding will trigger more studies on the liquid-to-liquid crossover in metallic melts.

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“…They also observed that the bond orientational order becomes dominant and occurs prior to density fluctuations during solidification. Figure shows the structural evolution in liquid niobium (Nb) during nucleation and solidification . Note that the structure of icosahedra is also dominant and the bond orientation caused by energy fluctuation happens immediately at the beginning of nucleation prior to density fluctuations.…”

Section: Methods To Study the Structure Of Metallic Liquidsmentioning

confidence: 99%

Perspective on Structural Evolution and Relations with Thermophysical Properties of Metallic Liquids

Wang

Jiang

2017

Advanced Materials

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The relationship between the structural evolution and properties of metallic liquids is a long-standing hot issue in condensed-matter physics and materials science. Here, recent progress is reviewed in several fundamental aspects of metallic liquids, including the methods to study their atomic structures, liquid-liquid transition, physical properties, fragility, and their correlations with local structures, together with potential applications of liquid metals at room temperature. Involved with more experimentally and theoretically advanced techniques, these studies provide more in-depth understanding of the structure-property relationship of metallic liquids and promote the design of new metallic materials with superior properties.

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Atomic structure evolution during solidification of liquid niobium fromab initiomolecular dynamics simulations

Cited by 19 publications

References 51 publications

Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study

Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study

Temperature-dependent structure evolution in liquid gallium

Perspective on Structural Evolution and Relations with Thermophysical Properties of Metallic Liquids

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Atomic structure evolution during solidification of liquid niobium fromab initiomolecular dynamics simulations

Cited by 19 publications

References 51 publications

Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study

Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study

Temperature-dependent structure evolution in liquid gallium

Perspective on Structural Evolution and Relations with Thermophysical Properties of Metallic Liquids

Contact Info

Product

Resources

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Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study

Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study