Thermodynamic properties of molybdenum silicides by molten electrolyte EMF measurements

Fujiwara, H.; Ueda, Yuki

doi:10.1016/j.jallcom.2006.07.128

Cited by 19 publications

(12 citation statements)

References 12 publications

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“…A stoichiometric D8 m -structured Ta 5 Si 3 unit cell consisting of 20 Ta atoms and 12 Si atoms is used for the computations. The atomic configuration of D8 m -structured Ta 5 Si 3 is shown in Figure 1.…”

Section: Calculation Detailsmentioning

confidence: 99%

“…The atomic configuration of D8 m -structured Ta 5 Si 3 is shown in Figure 1. The stacking sequence of layers along the c-axis for this structure is the same as that for D8 m -structured Mo 5 Si 3 and can be viewed as repeated ABAC ... stacking (see Figure 1b).…”

Section: Calculation Detailsmentioning

confidence: 99%

“…As the largest family of intermetallic compounds, transition metal silicides are of great interest to a wide variety of applications due to their unique properties, such as ultra-high melting temperatures, excellent electrical properties, superior thermal stability, high oxidation resistance, good creep tolerance, and excellent mechanical strength at elevated temperature [3][4][5]. Compared with other transition metal silicides, such as Mo and Ti silicides, that have been extensively investigated over the…”

Section: Introductionmentioning

confidence: 99%

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The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3

Liu

Cheng

et al. 2016

Metals

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Abstract:In the present study, the influence of substitutional elements (Ti and Al) on the structural stability, mechanical properties, electronic properties and Debye temperature of Ta 5 Si 3 with a D8 m structure were investigated by first principle calculations. The Ta 5 Si 3 alloyed with Ti and Al shows negative values of formation enthalpies, indicating that these compounds are energetically stable. Based on the values of formation enthalpies, Ti exhibits a preferential occupying the Ta 4b site and Al has a strong site preference for the Si 8h site. From the values of the bulk modulus (B), shear modulus (G) and Young's modulus (E), we determined that both Ti and Al additions decrease both the shear deformation resistance and the elastic stiffness of D8 m structured Ta 5 Si 3 . Using the shear modulus/bulk modulus ratio (G/B), Poisson's ratio (υ) and Cauchy's pressure, the effect of Ti and Al additions on the ductility of D8 m -structured Ta 5 Si 3 are explored. The results show that Ti and Al additions reduce the hardness, resulting in solid solution softening, but improve the ductility of D8 m -structured Ta 5 Si 3 . The electronic calculations reveal that Ti and Al additions change hybridization between Ta-Si and Si-Si atoms for the binary D8 m -structured Ta 5 Si 3 . The new Ta-Al bond is weaker than the Ta-Si covalent bonds, reducing the covalent property of bonding in D8 m -structured Ta 5 Si 3 , while the new strong Ti 4b -Ti 4b anti-bonding enhances the metallic behavior of the binary D8 m -structured Ta 5 Si 3 . The change in the nature of bonding can well explain the improved ductility of D8 m -structured Ta 5 Si 3 doped by Ti and Al. Moreover, the Debye temperatures, Θ D , of D8 m -structured Ta 5 Si 3 alloying with Ti and Al are decreased as compared to the binary Ta 5 Si 3 .

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Section: Calculation Detailsmentioning

confidence: 99%

Section: Calculation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3

Liu

Cheng

et al. 2016

Metals

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“…Preparing a protective coating using various surface modification methods is regarded as one of the most economical and effective ways to improve the long-term corrosion resistance of materials in service environments [1,2]. Molybdenum silicides offer some advantageous mechanical and physical properties, such as high melting point, good hardness, excellent high oxidation resistance and thermal conductivity [3][4][5][6], which are essential to make them attractive as wear and corrosion resistant coating materials suitable for extremely harsh working conditions. Unfortunately, similar to other intermetallic compounds, these silicides have a number of undesirable properties including poor low temperature oxidation resistance and room-temperature brittleness, which are currently two major obstacles that inhibit their practical application [7].…”

Section: Introductionmentioning

confidence: 99%

“…In the Mo-Si binary phase diagram, there are three compounds, i.e., C11 b structured MoSi 2 , D8m-structured Mo 5 Si 3 , and A15-structured Mo 3 Si. There has been significant study devoted to monolithic MoSi 2 and Mo 5 Si 3 , as well as their composites, in the past decades, specifically MoSi 2 , but Mo 3 Si has received limited attention, with the exception of a small number of studies regarding its wear performance and mechanical properties [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Mechanical and electrochemical properties of nanocrystalline (Mo1−xCrx)3Si coatings: Experimental and modeling studies

Lü

et al. 2014

Journal of Alloys and Compounds

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a b s t r a c tFour (Mo 1Àx Cr x ) 3 Si nanocrystalline coatings with a cubic A15 structure were fabricated onto Ti-6Al-4V substrates using a double-cathode glow discharge technique. The elastic modulus and hardness of the nanocrystalline (Mo 1Àx Cr x ) 3 Si coatings were measured by nanoindentation and their electrochemical behavior was investigated by potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) in a 3.5 wt% NaCl solution. The results showed that the corrosion and abrasion damage resistance of the nanocrystalline (Mo 1Àx Cr x ) 3 Si coatings increased with increasing Cr addition. To gain a deeper understanding of the effect of Cr alloying on the electrochemical behavior of these (Mo 1Àx Cr x ) 3 Si coatings, the electronic structure and Mulliken populations were modeled by first-principles calculations. It revealed that the Cr alloying can enhance the protective nature of passive layers developed on the Mo 3 Si coatings. The findings provide a promising foundation for the development of mechanically robust, corrosionresistant Mo 3 Si-based coatings for surface protection.

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Mo–Si Alloys Studied by Atomistic Computer Simulations Using a Novel Machine‐Learning Interatomic Potential: Thermodynamics and Interface Phenomena

Lenchuk,

Rohrer,

Albe

2024

Adv Eng Mater

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We present a machine‐learning interatomic potential for Mo‐Si alloys based on the Atomic Cluster Expansion (ACE) formalism, validate its performance and apply it for studying interface phenomena. Structural parameters, elastic constants and melting temperatures of the crystalline bcc Mo, diamond Si and stable Mo‐Si alloys (Mo3Si, Mo5Si3 and MoSi2) are calculated and compared to experimental values. Using the trained potential defect formation energies are calculated and the thermodynamic stability of various MoxSiy alloys is discussed with focus on Mo3Si. Finally, the intermixing between Mo and Si phases is studied by performing interface simulations of Mo|Si. The crystallization behavior of the Mo3Si phase provides additional evidence for the off‐stoichiometric composition of this intermetallic phase.This article is protected by copyright. All rights reserved.

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Thermodynamic properties of molybdenum silicides by molten electrolyte EMF measurements

Cited by 19 publications

References 12 publications

The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3

The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3

Mechanical and electrochemical properties of nanocrystalline (Mo1−xCrx)3Si coatings: Experimental and modeling studies

Mo–Si Alloys Studied by Atomistic Computer Simulations Using a Novel Machine‐Learning Interatomic Potential: Thermodynamics and Interface Phenomena

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