The structure, mechanical and electronic properties of WSi2 from first-principles investigations

Pan, Y.; Jing, Chenchen; Wu, Yuanpeng

doi:10.1016/j.vacuum.2019.06.035

Cited by 64 publications

(17 citation statements)

References 62 publications

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“…44,45 The general trend is, the lower the B/G ratio, the high Vickers hardness for the TMBs. 46,47 In addition, we should be considered the thermodynamic stability of alloying elements in HfB 12 . Here, the thermodynamic stability of TM-doped HfB 12 is estimated by the impurity formation energy (E f ), 48 which is given by:…”

Section: Theoretical Methodsmentioning

confidence: 99%

Enhancing the Vickers hardness, melting point and thermodynamic properties of hafnium dodecaboride

2019

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Section: Theoretical Methodsmentioning

confidence: 99%

Enhancing the Vickers hardness, melting point and thermodynamic properties of hafnium dodecaboride

2019

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“…It is well known that the harness plays an important role in various industries. [55][56][57][58][59][60][61] Here, we focus on the influence of alloying elements on the Vickers hardness and elastic modulus of ZrB 12 . In our work, the Vickers hardness of TM-doped ZrB 12 is calculated by the semiempirical model, which is given by [62] :…”

Section: Zrb12mentioning

confidence: 99%

Influence of alloying elements on the mechanical and thermodynamic properties of ZrB₁₂ceramics from first‐principles calculations

Pan

Lin

2020

Int J of Quantum Chemistry

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Although ZrB 12 is a promising advanced material because of the boron cuboctahedron cages, the hardness of ZrB 12 remains controversy. Here, we apply first-principles calculations to study the influence of transition metals (4d-and 5d-) on the hardness and thermodynamic properties of ZrB 12 . The calculated hardness of ZrB 12 is 32.9 GPa, which is in good agreement with the previous theoretical result. Importantly, the calculated hardness of Re-doped ZrB 12 is up to 40.0 GPa, which is a potential superhard material. The essential reason is that the alloying element of Re enhances the localized hybridization of B B and Zr B atoms, and then forms the strong B B covalent bond and Zr B bond. The result is well demonstrated by the chemical bonding and lattice parameter. Here, our work shows that the alloying elements of Nb, Mo, and Re enhance the thermodynamic properties of ZrB 12 . The Debye temperature of Re-doped ZrB 12 is 1225.2 K, which is larger than that of the parent ZrB 12 (1213.5 K). K E Y W O R D S borides, elastic modulus, first-principles calculations, hardness, thermodynamic properties, ZrB 12 1 | INTRODUCTION Hard and superhard materials (≥40 GPa) are very important industrial materials, which are widely used in various industrial applications because of their high hardness, ultracompressibility, high melting point, and excellent thermal stability etc. [1-10] In comparison to diamond and boron nitride (c-BN), the transition metal borides (TMBs) are attractive potential superhard materials because of the network and shorter covalent bonding such as B B covalent bond and TM B bond. [11][12][13][14][15][16][17][18][19] Diborides (TMB 2 ) and transition metal tetraborides (TMB 4 ) have been widely investigated over the last years. [20][21][22][23][24] However, the reported Vickers hardness of TMB 2 or TMB 4 is difficult to meet the requirement of superhard material. [25][26][27][28][29] Naturally, the Vickers hardness of TMBs mainly relies on the shorter and network covalent bonds. In other words, the high concentration of boron plays a crucial role in Vickers hardness of TMBs. Among these TMBs, it is obvious that the transition metal dodecaborides (TMB 12 ) are potential superhard materials in comparison to TMB 2 and TMB 4 .Recently, ZrB 12 has evoked great interest because of the high concentration of boron and the network B B covalent bonds. [30] This dodecaboride is composed of the boron cuboctahedron cage (24 atoms) and 12-coordinate transition metals at the center of cubic structure. This structural feature is possible to enhance the Vickers hardness of TMBs. However, the Vickers hardness of ZrB 12 remains controversy. Korozlu et al. have found that the calculated Vickers hardness of ZrB 12 is 40.1 GPa, which is believed to a potential superhard material. [31] However, the recent works have shown that the Vickers hardness of ZrB 12 is 35.4 GPa by Chen et al. [32] and 29.3 GPa by Li et al., [33] which are different from Korozlu's result. On the other hand, even if the Vickers hardness of ZrB 12 remains...

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“…The mechanical properties of a solid are measured by the elastic modulus: bulk modulus ( B ), shear modulus ( G ) and Young modulus ( Y ), respectively. The elastic modulus of hydrogen storage materials are calculated by the elastic constants ( C ij ) …”

Section: Resultsmentioning

confidence: 99%

“…The elastic modulus of hydrogen storage materials are calculated by the elastic constants (C ij ). [65][66][67] To explore the transportable effect of TiH 2 dihydrides, Table 2 lists the calculated elastic constants of the TiH 2 dihydrides. First, it is concluded that the TiH 2 dihydrides are mechanical stability because the calculated elastic constants of the TiH 2 dihydrides meet the Born stability criteria.…”

Section: Resultsmentioning

confidence: 99%

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH ₂ hydrogen storage material

Pan

Chen

2020

Int J Energy Res

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Summary We apply the first‐principles calculations to study the structure, elastic modulus, Debye temperature and heat capacity of four TiH2. The results show that one new orthorhombic (Pnma) TiH2 is predicted. The tetragonal (I4mmm) TiH2 is more stable than the cubic (Fm‐3m) TiH2. Compared to MgH2, TiH2 shows the strong deformation resistance. TiH2 dihydrides exhibit the strong bulk modulus compared to MgH2. The electronic structure shows that the high elastic modulus of TiH2 is determined by the Ti‐H bonds. The Debye temperature of cubic (Fm‐3m) and tetragonal (I4mmm) TiH2 is larger than the orthorhombic TiH2. The heat capacity follows the order of orthorhombic > cubic > tetragonal.

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The structure, mechanical and electronic properties of WSi2 from first-principles investigations

Cited by 64 publications

References 62 publications

Enhancing the Vickers hardness, melting point and thermodynamic properties of hafnium dodecaboride

Enhancing the Vickers hardness, melting point and thermodynamic properties of hafnium dodecaboride

Influence of alloying elements on the mechanical and thermodynamic properties of ZrB₁₂ceramics from first‐principles calculations

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH ₂ hydrogen storage material

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The structure, mechanical and electronic properties of WSi2 from first-principles investigations

Cited by 64 publications

References 62 publications

Enhancing the Vickers hardness, melting point and thermodynamic properties of hafnium dodecaboride

Enhancing the Vickers hardness, melting point and thermodynamic properties of hafnium dodecaboride

Influence of alloying elements on the mechanical and thermodynamic properties of ZrB12ceramics from first‐principles calculations

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH 2 hydrogen storage material

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Product

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Influence of alloying elements on the mechanical and thermodynamic properties of ZrB₁₂ceramics from first‐principles calculations

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH ₂ hydrogen storage material