First-principles investigation of structural stability, mechanical and thermodynamic properties of Pt3Zr5 compounds

Pan, Yong; Yu, Ende

doi:10.1016/j.physb.2021.412936

Cited by 67 publications

(16 citation statements)

References 48 publications

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“…In addition, the Young's modulus is also an important index for evaluating the mechanical properties of a solid material. The equation of Young's modulus is given by 66 : Although the Mo 5 Si 3 and Ta 5 Si 3 have high elastic modulus, their fracture toughness is low, which greatly limits their applications. According to the Pugh criterion, 67 the B/G ratio can be used to judge the ductility of a material.…”

Section: Resultsmentioning

confidence: 99%

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

Pan

2021

J Am Ceram Soc.

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Although the TM-Si-C ternary compounds are promising advanced ceramics, the solution mechanism of C element in TM-Si matrix is entirely unclear. In particular, the influence of C on the mechanical properties of TM-Si matrix is no clear. To solve the problem, we apply the first-principles calculations to study the occupied mechanism of C in TM 5 Si 3 silicides. In addition, the influence of C element on the mechanical properties of TM 5 Si 3 is further studied. Here, two typical TM 5 Si 3 phases: D8 l -Ta 5 Si 3 and D8 m -Mo 5 Si 3 are considered. For C-doping, six C interstitial sites,

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Section: Resultsmentioning

confidence: 99%

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

Pan

2021

J Am Ceram Soc.

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“…Table 2 summarizes the preparation process, coating structure, and oxidation resistance of SPS coatings on the surface of niobium-based alloys. It can be seen that MoSi 2 has been favored by more researchers as the primary spray material [31,32]. This is mainly attributed to its high melting point, good thermal stability, and excellent high temperature creep resistance, which will make the material have a higher melting temperature and longer cooling time when sprayed on the substrate, and significantly improve the bonding strength between the substrate and coating particles.…”

Section: Thermal Spraying Methodsmentioning

confidence: 99%

The Protection, Challenge, and Prospect of Anti-Oxidation Coating on the Surface of Niobium Alloy

Zhang

Cui

et al. 2021

Coatings

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Niobium (Nb)-based alloys have been extensively used in the aerospace field owing to their excellent high-temperature mechanical properties. However, the inferior oxidation resistance severely limits the application of Nb-based alloys in a high-temperature, oxygen-enriched environment. Related scholars have extensively studied the oxidation protection of niobium alloy and pointed out that surface coating technology is ideal for solving this problem. Based on the different preparation methods of Nb-based alloys’ surface coatings, this article summarizes the relevant research of domestic and foreign scholars in the past 30 years, including the slurry sintering method (SS), suspension plasma spraying method (SPS), and halide activated pack cementation method (HAPC), etc. The growth mechanism and micromorphology of the coatings access by different preparation methods are evaluated. In addition, the advantages and disadvantages of various coating oxidation characteristics and coating preparation approaches are summarized. Finally, the coating’s oxidation behavior and failure mechanism are summarized and analyzed, aiming to provide valuable research references in related fields.

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“…As shown in Table 3, our theoretical elastic constants are consistent with the experimental values [45,46] and other theoretical results [34,35,47]. By comparing the three elastic constants, we find that C In order to investigate the mechanical parameters of Zr 4 C 4 , bulk modulus B (Pa), shear modulus G (Pa), Young's modulus E (Pa), Poisson's ratio ν, G/B ratio, Cauchy pressure C 0 (Pa), universal anisotropy index A u , hardness H (Pa), and machinability index μ M for a polycrystalline material with cubic crystal system can be calculated from by using Voigt-Reuss-Hill approximations [48][49][50][51][52][53][54][55], as follows:…”

Section: Mechanical and Thermal Propertiesmentioning

confidence: 99%

Pressure‐induced enhancement of mechanical performance in ZrC system

Yong

Chang

Low

et al. 2022

Int J of Quantum Chemistry

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Superhard materials are indispensable for use in cutting and polishing, as well as for nuclear reactor construction. As a candidate for hard material, ZrC has been extensively studied but not in its pressurized phase. Through evolutionary algorithm and density functional theory, we narrowed down the stoichiometry of Zr and C elements at various elevated pressures. The semimetal property of Zr4C4 continues to exist at high pressures but with lower electrical conductivity. Ionic and covalent bonding coexist around the pseudogap for high pressure phases. Both elastic constants and elastic moduli are found to increase steadily with surrounding pressure, connoting the superior mechanical and thermal characteristics of Zr4C4. This can be seen in the increased hardness values, higher melting temperatures, and better machinability indices for Zr4C4 as pressure rises. The predicted G/B and Poison's ratios have both agreed that Zr4C4 exhibits a transition from brittle to ductile behavior when the applied pressure goes above 85 GPa, displaying an overall improved mechanical performance.

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First-principles investigation of structural stability, mechanical and thermodynamic properties of Pt3Zr5 compounds

Cited by 67 publications

References 48 publications

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

The Protection, Challenge, and Prospect of Anti-Oxidation Coating on the Surface of Niobium Alloy

Pressure‐induced enhancement of mechanical performance in ZrC system

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