Local atomic structure of Ni60Pd20P20 and Ni60Pd20P17B3 bulk metallic glasses and the origin of glass forming ability

Matsuura, Makoto; Fujita, Takeshi; Kawashima, A.; Zeng, Yue; Kimura, Hisamichi; Guan, P. F.; Chen, Mingwei; Inoue, Akihisa; Konno, K.; Asada, K.

doi:10.1016/j.jallcom.2010.02.038

Cited by 7 publications

(2 citation statements)

References 13 publications

(13 reference statements)

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“…While the bulk of the work is carried out for crystalline materials, quantum mechanical descriptions of the glassy state are scarce. However, metallic glasses have been investigated regarding the effect of (optimized) composition on atomic structure and glass-forming ability [12][13][14][15][16][17]. Other fields of interest for computationally based research on metallic glasses are composition dependent dynamic properties [17] or the effect of valence electron concentration on the glass transition temperature [18].…”

Section: Introductionmentioning

confidence: 99%

Quantum mechanically guided design of Co₄₃Fe₂₀Ta_5.5X_31.5(X=B, Si, P, S) metallic glasses

Hostert

Mušić

Bednarčı́k

et al. 2012

J. Phys.: Condens. Matter

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A systematic ab initio molecular dynamics study was carried out to identify valence electron concentration and size induced changes on structure, elastic and magnetic properties for Co(43)Fe(20)Ta(5.5)X(31.5) (X=B, Si, P, S). Short range order, charge transfer and the bonding nature are analyzed by means of density of states, Bader decomposition and pair distribution function analysis. A clear trend of a decrease in density and bulk modulus as well as a weaker cohesion was observed as the valence electron concentration is increased by replacing B with Si and further with P and S. These changes may be understood based on increased interatomic distances, variations in coordination numbers and the electronic structure changes; as the valence electron concentration of X is increased the X bonding becomes more ionic, which disrupts the overall metallic interactions, leading to lower cohesion and stiffness. The highest magnetic moments for the transition metals are identified for X=S, despite the fact that the presence of X generally reduces the magnetic moment of Co. Furthermore, this study reveals an extended diagonal relationship between B and P within these amorphous alloys. Based on quantum mechanical data we identify composition induced changes in short range order, charge transfer and bonding nature and link them to density, elasticity and magnetism. The interplay between transition metal d band filling and s-d hybridization was identified to be a key materials design criterion.

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Section: Introductionmentioning

confidence: 99%

Quantum mechanically guided design of Co₄₃Fe₂₀Ta_5.5X_31.5(X=B, Si, P, S) metallic glasses

Hostert

Mušić

Bednarčı́k

et al. 2012

J. Phys.: Condens. Matter

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“…However, XRD pattern for Zr 60 Cu 30 Al 10 BG alloy exhibits a broad halo pattern with no Bragg peaks as well as Zr 50 Cu 40 Al 10 BG alloy, so that it is important to study the origin of the alloy composition dependence from a viewpoint of the free volume or local structure. Recently, some methods of analysis of free volume and local structure, such as positron annihilation spectroscopy [4][5][6], pair distribution function analysis [7] or XAFS measurements [8,9], have been employed. Positron annihilation lifetime can estimate the size of free volume, and positron annihilation coincidence Doppler broadening (CDB) measurement provides the information on the detailed electron distribution around the free volume.…”

Section: Introductionmentioning

confidence: 99%

Effects of chemical composition on the structural relaxation in ternary Zr-Cu-Al bulk glassy alloys studied by EXAFS and positron annihilation techniques.

et al. 2011

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Mechanical properties and thermal stability of bulk glassy alloys depend on their chemical composition ratios, although their detailed local structures especially around free volume have not been clarified yet. In order to know the origin of property dependence on alloy composition in Zr-Cu-Al ternary bulk glassy alloys in a view point of atomic scale, positron annihilation lifetime, coincidence Doppler broadening (CDB) and EXAFS (extended X-ray absorption fine structure) measurements have been employed for eutectic Zr 50 Cu 40 Al 10 and hypoeutectic Zr 60 Cu 30 Al 10 bulk glassy alloys before and after structural relaxation by annealing below glass transition temperature T g .The result of CDB experiment, which represents the electron momentum distribution around free volume, shows that significant atomic reordering around free volume does not take place by the annealing in each alloy. Besides, CDB ratio profiles for each alloy suggest that the fraction of Zr atom around free volume does not match the chemical composition of each alloy system. Change in positron lifetime, which is proportional to the size of free volume, during annealing for hypoeutectic alloy almost remains unchanged.

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Improving glass forming ability of off-eutectic metallic glass formers by manipulating primary crystallization reactions

Zeng

Tian

et al. 2020

Acta Materialia

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Local atomic structure of Ni60Pd20P20 and Ni60Pd20P17B3 bulk metallic glasses and the origin of glass forming ability

Cited by 7 publications

References 13 publications

Quantum mechanically guided design of Co₄₃Fe₂₀Ta_5.5X_31.5(X=B, Si, P, S) metallic glasses

Quantum mechanically guided design of Co₄₃Fe₂₀Ta_5.5X_31.5(X=B, Si, P, S) metallic glasses

Effects of chemical composition on the structural relaxation in ternary Zr-Cu-Al bulk glassy alloys studied by EXAFS and positron annihilation techniques.

Improving glass forming ability of off-eutectic metallic glass formers by manipulating primary crystallization reactions

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Local atomic structure of Ni60Pd20P20 and Ni60Pd20P17B3 bulk metallic glasses and the origin of glass forming ability

Cited by 7 publications

References 13 publications

Quantum mechanically guided design of Co43Fe20Ta5.5X31.5(X=B, Si, P, S) metallic glasses

Quantum mechanically guided design of Co43Fe20Ta5.5X31.5(X=B, Si, P, S) metallic glasses

Effects of chemical composition on the structural relaxation in ternary Zr-Cu-Al bulk glassy alloys studied by EXAFS and positron annihilation techniques.

Improving glass forming ability of off-eutectic metallic glass formers by manipulating primary crystallization reactions

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Product

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Quantum mechanically guided design of Co₄₃Fe₂₀Ta_5.5X_31.5(X=B, Si, P, S) metallic glasses

Quantum mechanically guided design of Co₄₃Fe₂₀Ta_5.5X_31.5(X=B, Si, P, S) metallic glasses