Role of hydrogen on the structural stability, mechanical and thermodynamic properties of the cubic TM3Si silicides
Introduction
The development of high-temperature material is still a big challenge for the future application in aeronautics and astronautics industries [[1], [2], [3], [4], [5], [6], [7], [8], [9], [10]]. However, the diffusion of hydrogen (H or H2) under high-temperature environment weakens the interaction between atoms in high-temperature materials and reduces the energy necessary for crack propagation in a system [11]. As a result, the formation of crack by the critical concentration of hydrogen results in hydrogen embrittlement (HE) [12]. Therefore, the improvement of the resistance against hydrogen embrittlement is a big challenge for the applications of high-temperature materials.
Among these high-temperature materials, the transition metal silicides (TMSis) are promising high-temperature structural materials compared to the conventional Ni-based superalloys or the other intermetallics [[13], [14], [15], [16]]. Compared to the Ni-based superalloys, the measured ultimate tensile strength of the Nb5Si3–Nb3Si composite is 413 MPa at room temperature and 496 MPa at high temperature (~1200 °C) [17]. The measured melting point of MoSi2 is up to 2030 °C, which is potentially used in high-temperature applications [18]. In particular, these transition metal silicides not only show high mechanical properties but also exhibit better oxidation resistance under high temperature environment [[19], [20], [21], [22]]. For example, the additive Hf in Nb-based silicide shows better oxidation resistance at the temperature of 1250 °C, while the measured hardness of Nb-based silicide increases with increasing Hf concentration [23]. However, the brittle fracture of transition metal (TM) silicides such as TMSi2 or TM5Si3 limits their high-temperature applications [[24], [25], [26]]. The published literatures have shown that the transition metal binary silicides have three phases: TMSi2, TM3Si and TM5Si3 [27,28]. Our previous work has also found that the cubic TM3Si has better ductility due to the symmetrical TM-Si bonds [29]. It is further found that the mechanical properties of some TM3Si are also stronger than the TM5Si3. Here, the calculated bulk modulus and shear modulus of W3Si are 278 GPa and 139 GPa [29], respectively, which are larger than the corresponding bulk modulus and shear modulus for W5Si3. Importantly, the previous studies have shown that the TM3Si is an intermediate phase, which is formed under high-temperature. As a result, the intermediate phase also influences the overall properties (mechanical properties and oxidation resistance) of the transition metal silicides under high-temperature environment. Therefore, it is necessary to reveal the hydrogen embrittlement of TM3Si silicides. Unfortunately, the mechanism of hydrogen embrittlement for TM3Si is entirely unknown.
To solve the problem, we apply the first-principles calculations to study the mechanism of hydrogen embrittlement of TM3Si silicides. From the published works, we select four important TM3Si silicides: Mo3Si, Cr3Si, Nb3Si and W3Si. Based on the structural feature, three hydrogen (H)-doped sites: H (1), H (2) and H (3) are designed. Importantly, the influence hydrogen on the elastic properties, hardness, brittle-or-ductile behavior and Debye temperature of TM3Si silicides is further studied. The nature of hydrogen embrittlement of TM3Si is analyzed by the electronic structure. This work shows that the hydrogen is a thermodynamic stability in TM3Si silicides. In particular, the hydrogen will decrease elastic properties, Vickers hardness and Debye temperature of TM3Si silicides.
Section snippets
Theoretical methods
From the previous published literature, the TM3Si silicide is a derived cubic phase (Pm-3m, No.223), while the lattice parameter is a = 4.8921 Å for Mo3Si [30], a = 4.564 Å for Cr3Si [31], a = 5.120 Å for Nb3Si [32] and a = 4.910 Å for W3Si [33]. Compared to the AuCu3-type cubic phase, the position of TM metallic atom has small migration from (0, 0.5, 0.5) site to (0, 0.25, 0.25) site. For cubic TM3Si silicide, it is believed that the hydrogen (H) prefers to locate at the interstitial site due
Results and discussions
To explore their hydrogen embrittlement, it is necessary to examine the hydrogen stability in TM3Si silicides. Therefore, it is firstly investigated the structural stability of the H-doped TM3Si. Generally speaking, the structural stability of a solid is related to the chemical potential between atom and the near atom [[40], [41], [42], [43]]. Therefore, the stability of the H-doped TM3Si silicides is calculated by using the hydrogen doped formation energy (Ef) [[44], [45], [46], [47]], which
Conclusions
In summary, the hydrogenated mechanism of TM3Si is studied by using the first-principles calculations. Four TM3Si silicides: Mo3Si, Nb3Si, Cr3Si and W3Si are considered based on the reported work. According to the structural feature, three H-doped models: H (1), H (2) and H (3) are designed. In particular, the influence of hydrogen on the structural stability, elastic properties, hardness, brittle-or-ductile behavior and Debye temperature of TM3Si are calculated.
The results show that the
Declaration of competing interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Acknowledgements
This work is supported by the State Key Laboratory of Industrial Vent Gas Reuse (No. SKLIVGR-SWPU-2020-03).
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