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

Hostert, Carolin; Mušić, Denis; Bednarčı́k, J.; Keckes, Jozef; Schneider, Jochen M.

doi:10.1088/0953-8984/24/17/175402

Cited by 6 publications

(4 citation statements)

References 63 publications

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“…Next to their mechanical properties, the soft-magnetic properties of metallic glasses favor their application in transformer sheets and electronic communication (Inoue et al, 2004;Chen et al, 2018). The magnetic moment in metallic glasses is weakened by the introduction of metalloids due to hybridizing bonds (Hostert et al, 2012).…”

Section: Introductionmentioning

confidence: 99%

Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses

et al. 2020

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Quantum mechanically guided materials design has been used to predict the mechanical property trends in crystalline materials. Thereby, the identification of composition-structure-property relationships is enabled. However, quantum mechanics based design guidelines and material selection criteria for ultra-strong metallic glasses have been lacking. Hence, based on an ab initio model for metallic glasses in conjunction with an experimental high-throughput methodology geared toward revealing the relationship between chemistry, topology and mechanical properties, we propose principles for the design of tough as well as stiff metallic glasses. The main design notion is that a low fraction of hybridized bonds compared to the overall bonding in a metallic glass can be used as a criterion for the identification of damage-tolerant metallic glass systems. To enhance the stiffness of metallic glasses, the bond energy density must be increased as the bond energy density is the origin of stiffness in metallic glasses. The thermal expansion, which is an important glass-forming identifier, can be predicted based on the Debye-Grüneisen model.

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Section: Introductionmentioning

confidence: 99%

Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses

et al. 2020

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“…A wide range of material properties have been investigated, including glassforming ability [7-9], thermal stability, strength [1][2][3]8] and magnetic properties [2,7,[9][10][11]. For instance, the Co 43 Fe 20 Ta 5.5 B 31.5 MG has been reported to be the strongest MG [2] with promising magnetic applications [1,2,4,[12][13][14]. The tensile strengths of Co-Si-B and Co-Ta-Si-B alloys have been reported to range from 3580 to 4000 MPa, respectively.…”

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confidence: 99%

Room-temperature creep resistance of Co-based metallic glasses

Feng

et al. 2014

Scripta Materialia

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The room-temperature creep resistance of the Co 56 Ta 9 B 35 metallic glass was determined by a nanoindentation technique. Results showed that the creep curves were described by a generalized Kelvin model. The low creep strain-rate sensitivity parameter and creep rate derived from the displacement-holding time curves demonstrated the high creep resistance of the Co 56 Ta 9 B 35 metallic glass. The deformation mechanism causing the nanoindentation creep was discussed based on the "shear transformation zone" concept, which gave an explanation for the creep behavior in metallic glasses. A number of Co-based multicomponent metallic glass (MG) systems have been reported, including Co-Fe-(Ta,Mo)-(B,Si) [1-4], (Co-Fe)-(Nb,Zr)-(B,Si) [5-9], (Co,Fe,Ni)-(Zr,Hf,Nb,Ta,Mo,W)-B [10] and Co-Fe-B-Si [11]. The family of Co-based MGs has been widely studied in recent decades. A wide range of material properties have been investigated, including glassforming ability [7-9], thermal stability, strength [1][2][3]8] and magnetic properties [2,7,[9][10][11]. For instance, the Co 43 Fe 20 Ta 5.5 B 31.5 MG has been reported to be the strongest MG [2] with promising magnetic applications [1,2,4,[12][13][14]. The tensile strengths of Co-Si-B and Co-Ta-Si-B alloys have been reported to range from 3580 to 4000 MPa, respectively. When Fe is removed from the Co-Fe-Ta-B ribbon and wire MGs [12], the fracture strength of Co-based MGs can even increase to above 6000 MPa.Co 65 À x Ta x B 35 (at.%, x = 5-11) [12,15] systems have rapidly become of broad interest, having set the record for the highest strength among the known bulk glassy alloys, with an elastic modulus and hardness of 280 and 17.8 GPa, respectively. Our recent research [15,16] on the compressibility of CoTaB MGs under high pressure by using synchrotron radiation X-ray diffraction (XRD) confirmed that the charge density and bonding character demonstrate that the covalent character of Co-B and B-B bonds is the reason for the high elastic modulus and hardness in CoTaB MGs [15].Very recently, a plasticity ternary Co 61 Nb 8 B 31 bulk MG was fabricated with a plasticity of 5% and a yield strength of 5200 MPa [17]. However, the room-temperature creep-resistance behavior of Co-based MGs has not been reported. The plastic deformation of MGs and the related mechanism are considered to be among the most important aspects of their engineering application. Thus, studying the creep-resistance behavior of materials can enable the selection of appropriate materials in different environments. Given the size limitation of MGs, many of their mechanical properties cannot be studied by traditional methods. A new nanoindentation technique has recently paved a new path for research on the plastic deformation of glassy alloys [18]. Therefore, in this work, we use Co 56 Ta 9 B 35 as a model MG to study the creep-resistance behavior at room temperature using the nanoindentation technique.The amorphous ribbon was prepared by the meltspinning technique in an argon atmosphere. The glassy structure of the alloys ...

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“…The difficulties in providing an accurate description of hightemperature magnetic materials stem from the complexity of the quantum excitations that must be included in the models and simulations. Such excitations are of electronic, magnetic, vibrational, and structural nature with unknown individual impact.Particularly, the treatment of amorphous magnets is problematic, as the lack of crystal symmetry hampers both experimental characterization as well as drastically increases computational costs in the theoretical approaches [4,5]. Furthermore, the topological disorder is likely to induce unintuitive non-collinear magnetic configurations and methodological development is needed to understand their excitations.In crystalline cases, one key approach to get around the quantum complexity, has been the mapping of the magnetic configurational degree of freedom onto a semiclassical model Hamiltonian such as the Heisenberg model known for its applicability on systems with robust local moments.…”

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confidence: 99%

“…Particularly, the treatment of amorphous magnets is problematic, as the lack of crystal symmetry hampers both experimental characterization as well as drastically increases computational costs in the theoretical approaches [4,5]. Furthermore, the topological disorder is likely to induce unintuitive non-collinear magnetic configurations and methodological development is needed to understand their excitations.…”

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confidence: 99%

Exchange interactions in paramagnetic amorphous and disordered crystallineCrN-based systems

et al. 2013

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We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in their high temperature paramagnetic state. It is based on a projection of the total magnetic energy of the system onto local pair clusters, allowing the interactions to vary independently as a response to their local environments. We demonstrate our method by deriving the distance dependent exchange interactions in vibrating crystalline CrN, a Ti0.5Cr0.5N solid solution as well as in amorphous CrN. Our method reveals strong local environment effects in all three systems. In the amorphous case we use the full set of exchange interactions in a search for the non-collinear magnetic ground state.

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

Cited by 6 publications

References 63 publications

Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses

Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses

Room-temperature creep resistance of Co-based metallic glasses

Exchange interactions in paramagnetic amorphous and disordered crystallineCrN-based systems

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