Mo2AlB2 is a new MAB phase that has been observed in thin foils of Mo Al B during TEM observation and in Na OH etched Mo Al B samples. However, the structural characteristics, chemical bonding and properties of this n...Mo2AlB2 is a new MAB phase that has been observed in thin foils of Mo Al B during TEM observation and in Na OH etched Mo Al B samples. However, the structural characteristics, chemical bonding and properties of this new compound have not been investigated. In this work, geometry optimized crystal structure of Mo2AlB2 is obtained and its stability, elastic and thermal dynamic properties are investigated. Mo2AlB2 is stable in Al lean conditions, which is consistent with the exiting experimental results. It is also gauged as a damage tolerant or quasi-ductile ceramic based on the low Pugh’s shear to bulk modulus ratio(G/B = 0.544) and positive Cauchy pressure in all three crystallographic directions, which is underpinned by the metallic bonding. Mo2AlB2 also exhibits high stiffness which is attributed to the strong B–B covalent bond chains within its crystal structure. Due to the anisotropic chemical bonding, Mo2AlB2 has anisotropic thermal expansion coefficients αa= 6.19 × 10^–6 K1, αb= 12.13 × 10^-6 K^–1, αc= 6.66 × 10^-6 K^–1,respectively, along a, b and c directions in the temperature range between 300 and 1500 K. The heat capacity from 300 to 1500 K can be described as Cp= 120.32 + 0.01648 T-2.597 × 10^6 T^-2(J·mol^–1·K^–1).The elastic constants decrease almost linearly with temperature. The elastic constants representing the resistance to principle deformation(c11, c22 and c33) decrease in faster rates than those representing shear deformation resistance(c44, c55 and c66). Correspondingly, bulk and Young’s modulus decrease in faster rates than shear modulus. In light of the structure-property relations of Mo2AlB2, it is suggested that future damage tolerant ceramics can be designed by putting stiff covalent bonding units into soft metallic bonding box to obtain both high stiffness and quasi-ductility.展开更多
Two-dimensional(2D)MoB metal borides(MoB MBene)have attracted much attention due to their fascinating properties and functional applications.So far,work on the synthesis of 2D MoB nanosheets by acid or alkaline etchin...Two-dimensional(2D)MoB metal borides(MoB MBene)have attracted much attention due to their fascinating properties and functional applications.So far,work on the synthesis of 2D MoB nanosheets by acid or alkaline etching of MoAlB has not been very successful.It has been proposed that the 2D MoB MBene may be fabricated by chemical etching of a Mo_(2)AlB_(2) precursor,but further investigations were not performed possibly due to the difficult preparation of the metastable Mo_(2)AlB_(2) compound at high temperatures by solid-state reactions.Here,we report on the successful synthesis of the Mo_(2)AlB_(2) compound and 2D MoB nanosheets by the deintercalation of Al from MoAlB through a ZnCl_(2) molten salt etching approach at relatively low temperatures.The influence of etching temperature,etching time,and starting mixtures on the formation of desirable phases have been investigated.A pure Mo_(2)AlB_(2) compound was synthesized at temperatures below 600℃,while the 2D MoB MBene nanosheets were obtained at 700℃through the molten salt etching of MoAlB.In addition,the present work further confirms that the MoB MBene can be prepared by etching the as-synthesized Mo_(2)AlB_(2) precursor in LiF–HCl solution.Our work demonstrates that the molten salt etching is an effective method to prepare 2D MoB MBene.展开更多
基金supported financially by the National Natural Sciences Foundation of China (Nos. 51672064 and U1435206)
文摘Mo2AlB2 is a new MAB phase that has been observed in thin foils of Mo Al B during TEM observation and in Na OH etched Mo Al B samples. However, the structural characteristics, chemical bonding and properties of this new compound have not been investigated. In this work, geometry optimized crystal structure of Mo2AlB2 is obtained and its stability, elastic and thermal dynamic properties are investigated. Mo2AlB2 is stable in Al lean conditions, which is consistent with the exiting experimental results. It is also gauged as a damage tolerant or quasi-ductile ceramic based on the low Pugh’s shear to bulk modulus ratio(G/B = 0.544) and positive Cauchy pressure in all three crystallographic directions, which is underpinned by the metallic bonding. Mo2AlB2 also exhibits high stiffness which is attributed to the strong B–B covalent bond chains within its crystal structure. Due to the anisotropic chemical bonding, Mo2AlB2 has anisotropic thermal expansion coefficients αa= 6.19 × 10^–6 K1, αb= 12.13 × 10^-6 K^–1, αc= 6.66 × 10^-6 K^–1,respectively, along a, b and c directions in the temperature range between 300 and 1500 K. The heat capacity from 300 to 1500 K can be described as Cp= 120.32 + 0.01648 T-2.597 × 10^6 T^-2(J·mol^–1·K^–1).The elastic constants decrease almost linearly with temperature. The elastic constants representing the resistance to principle deformation(c11, c22 and c33) decrease in faster rates than those representing shear deformation resistance(c44, c55 and c66). Correspondingly, bulk and Young’s modulus decrease in faster rates than shear modulus. In light of the structure-property relations of Mo2AlB2, it is suggested that future damage tolerant ceramics can be designed by putting stiff covalent bonding units into soft metallic bonding box to obtain both high stiffness and quasi-ductility.
基金supported by the Fundamental Research Funds for the Central Universities(Grant No.2022YJS088)the National Natural Science Foundation of China(Grant No.52275171).
文摘Two-dimensional(2D)MoB metal borides(MoB MBene)have attracted much attention due to their fascinating properties and functional applications.So far,work on the synthesis of 2D MoB nanosheets by acid or alkaline etching of MoAlB has not been very successful.It has been proposed that the 2D MoB MBene may be fabricated by chemical etching of a Mo_(2)AlB_(2) precursor,but further investigations were not performed possibly due to the difficult preparation of the metastable Mo_(2)AlB_(2) compound at high temperatures by solid-state reactions.Here,we report on the successful synthesis of the Mo_(2)AlB_(2) compound and 2D MoB nanosheets by the deintercalation of Al from MoAlB through a ZnCl_(2) molten salt etching approach at relatively low temperatures.The influence of etching temperature,etching time,and starting mixtures on the formation of desirable phases have been investigated.A pure Mo_(2)AlB_(2) compound was synthesized at temperatures below 600℃,while the 2D MoB MBene nanosheets were obtained at 700℃through the molten salt etching of MoAlB.In addition,the present work further confirms that the MoB MBene can be prepared by etching the as-synthesized Mo_(2)AlB_(2) precursor in LiF–HCl solution.Our work demonstrates that the molten salt etching is an effective method to prepare 2D MoB MBene.
