Researching for interphase materials that can protect SiC fibers from oxygen and water vapor attacks has become one of the most important issues for the applications of SiC_f/SiC composites in high-temperature combust...Researching for interphase materials that can protect SiC fibers from oxygen and water vapor attacks has become one of the most important issues for the applications of SiC_f/SiC composites in high-temperature combustion environment. However, such kinds of interphase materials are not available yet. Herein,we report theoretically predicted properties of two promising interphase materials Y_5Si_3 C and Y_3Si_2C_2.Although crystallizing in different structures, they share the common features of layered structure,anisotropic chemical bonding, anisotropic electrical and mechanical properties, and low shear deformation resistance. The bulk moduli for Y_5Si_3C and Y_3Si_2C_2 are 78 and 93 GPa, respectively; while their shear moduli are 52 and 50GPa, respectively. The maximum to minimum Young's modulus ratios are1.44 for Y_5Si_3C and 3.27 for Y_3Si_2C_2. Based on the low shear deformation resistance and low Pugh's ratios(G/B = 0.666 forY_5Si_3C and 0.537 for Y_3Si_2C_2; G: shear modulus; B: bulk modulus), they are predicted as damage tolerant and soft ceramics with predicted Vickers hardness of 9.6 and 6.9 GPa, respectively.The cleavage plane and possible slip systems are(000 l) and(0001)[1120] and(1010)[0001] forY_5Si_3C,and those for Y_3Si_2C_2 are {h00} and(010)[101]. Since the oxidation products are water-vapor resistant Y2 Si2 O7, Y2 SiO5 and/or Y_2 O_3 upon oxidation, and the volume expansions are ca 140% and ca 26% for Y_5Si_3C and Y_3Si_2C_2, they are expected to seal the interfacial cracks in SiC_f/SiC composites. The unique combination of easy cleavage, low shear deformation resistance, volume expansions upon oxidation, and the resistance of the oxidation products to water vapor attack warrant them promising as interphase materials of SiC_f/SiC composites for water-vapor laden environment applications.展开更多
First principles calculations are preformed to systematically investigate the electronic structures, elastic and thermodynamic properties of the monoclinic and orthorhombic phases of Si C2N4 under pressure. The calcul...First principles calculations are preformed to systematically investigate the electronic structures, elastic and thermodynamic properties of the monoclinic and orthorhombic phases of Si C2N4 under pressure. The calculated structural parameters and elastic moduli are in good agreement with the available theoretical values at zero pressure. The elastic constants of the two phases under pressure are calculated by stress–strain method. It is found that both phases satisfy the mechanical stability criteria within 60 GPa. With the increase of pressure, the degree of the anisotropy decreases rapidly in the monoclinic phase, whereas it remains almost constant in the orthorhombic phase. Furthermore, using the hybrid density-functional theory, the monoclinic and orthorhombic phases are found to be wide band-gap semiconductors with band gaps of about 2.85 e V and 3.21 e V, respectively. The elastic moduli, ductile or brittle behaviors, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in both phases are also investigated in detail.展开更多
The SiC/Al4SiC4 composites with the improved mechanical properties and thermal conductivity were fabricated by the in-situ reaction of polycarbosilane(PCS)and Al powders using spark plasma sintering.The addition of 5 ...The SiC/Al4SiC4 composites with the improved mechanical properties and thermal conductivity were fabricated by the in-situ reaction of polycarbosilane(PCS)and Al powders using spark plasma sintering.The addition of 5 wt%yttrium(Y)sintering additive was useful to obtain fully dense samples after sintering at a relatively low temperature of 1650℃,due to the formation of a liquid phase during sintering.The average particle size of the in-situ formed SiC was^300 nm.The fracture toughness(4.9 MPa·m1/2),Vickers hardness(16.3 GPa),and thermal conductivity(15.8 W/(m·K))of the SiC/Al4SiC4 composite sintered at 1650℃were significantly higher than the hardness(13.2 GPa),fracture toughness(2.16 MPa·m1/2),and thermal conductivity(7.8 W/(m·K))of the monolithic Al4SiC4 ceramics.The improved mechanical and thermal properties of the composites were attributed to the high density,fine grain size,as well as the optimized grain boundary structure of the SiC/Al4SiC4 composites.展开更多
Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments ...Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculated results indicate that linear isomer SiNCO2+(2Π) is thermodynamically the most stable species in [Si,N,C,O]2+ system, followed by linear SiOCN2+ (2Π), SiCNO2+ (2Π), and SiC(NO) (2A) with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO2> SiCNO2+ (2Π)>SiOCN2+>SiC(NO)2+>OSiNC2+ (2Π). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of [Si,N,C,O]2+ are attributed to the contribution of linear SiNCO2+ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments.展开更多
基金supported financially by the National Natural Science Foundation of China (Nos. U1435206 and 51672064)the Beijing Municipal Science & Technology Commission (No. D161100002416001)
文摘Researching for interphase materials that can protect SiC fibers from oxygen and water vapor attacks has become one of the most important issues for the applications of SiC_f/SiC composites in high-temperature combustion environment. However, such kinds of interphase materials are not available yet. Herein,we report theoretically predicted properties of two promising interphase materials Y_5Si_3 C and Y_3Si_2C_2.Although crystallizing in different structures, they share the common features of layered structure,anisotropic chemical bonding, anisotropic electrical and mechanical properties, and low shear deformation resistance. The bulk moduli for Y_5Si_3C and Y_3Si_2C_2 are 78 and 93 GPa, respectively; while their shear moduli are 52 and 50GPa, respectively. The maximum to minimum Young's modulus ratios are1.44 for Y_5Si_3C and 3.27 for Y_3Si_2C_2. Based on the low shear deformation resistance and low Pugh's ratios(G/B = 0.666 forY_5Si_3C and 0.537 for Y_3Si_2C_2; G: shear modulus; B: bulk modulus), they are predicted as damage tolerant and soft ceramics with predicted Vickers hardness of 9.6 and 6.9 GPa, respectively.The cleavage plane and possible slip systems are(000 l) and(0001)[1120] and(1010)[0001] forY_5Si_3C,and those for Y_3Si_2C_2 are {h00} and(010)[101]. Since the oxidation products are water-vapor resistant Y2 Si2 O7, Y2 SiO5 and/or Y_2 O_3 upon oxidation, and the volume expansions are ca 140% and ca 26% for Y_5Si_3C and Y_3Si_2C_2, they are expected to seal the interfacial cracks in SiC_f/SiC composites. The unique combination of easy cleavage, low shear deformation resistance, volume expansions upon oxidation, and the resistance of the oxidation products to water vapor attack warrant them promising as interphase materials of SiC_f/SiC composites for water-vapor laden environment applications.
基金Projected supported by the Henan Joint Funds of the National Natural Science Foundation of China(Grant Nos.U1304612,U1404608,and U1404216)the Special Fund for the Theoretical Physics of China(Grant No.11247222)+3 种基金the Nanyang Normal University Science Foundation,China(Grant Nos.ZX2010011,ZX2012018,and ZX2014088)the National Natural Science Foundation of China(Grant Nos.11304167 and 51374132)the Postdoctoral Science Foundation of China(Grant No.20110491317)the Young Core Instructor Foundation of Henan Province,China(Grant No.2012GGJS-152)
文摘First principles calculations are preformed to systematically investigate the electronic structures, elastic and thermodynamic properties of the monoclinic and orthorhombic phases of Si C2N4 under pressure. The calculated structural parameters and elastic moduli are in good agreement with the available theoretical values at zero pressure. The elastic constants of the two phases under pressure are calculated by stress–strain method. It is found that both phases satisfy the mechanical stability criteria within 60 GPa. With the increase of pressure, the degree of the anisotropy decreases rapidly in the monoclinic phase, whereas it remains almost constant in the orthorhombic phase. Furthermore, using the hybrid density-functional theory, the monoclinic and orthorhombic phases are found to be wide band-gap semiconductors with band gaps of about 2.85 e V and 3.21 e V, respectively. The elastic moduli, ductile or brittle behaviors, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in both phases are also investigated in detail.
基金This study was supported by the National Natural Science Foundation of China(Grant Nos.11975296 and 51811540402)the Natural Science Foundation of Ningbo City(Grant No.2018A610001).This work was also supported by the Slovak Research and Development Agency under the contract No.APVV-SK-CN-2017-0040.Peter TATARKO gratefully acknowledges the financial support of the project APVV-17-0328.
文摘The SiC/Al4SiC4 composites with the improved mechanical properties and thermal conductivity were fabricated by the in-situ reaction of polycarbosilane(PCS)and Al powders using spark plasma sintering.The addition of 5 wt%yttrium(Y)sintering additive was useful to obtain fully dense samples after sintering at a relatively low temperature of 1650℃,due to the formation of a liquid phase during sintering.The average particle size of the in-situ formed SiC was^300 nm.The fracture toughness(4.9 MPa·m1/2),Vickers hardness(16.3 GPa),and thermal conductivity(15.8 W/(m·K))of the SiC/Al4SiC4 composite sintered at 1650℃were significantly higher than the hardness(13.2 GPa),fracture toughness(2.16 MPa·m1/2),and thermal conductivity(7.8 W/(m·K))of the monolithic Al4SiC4 ceramics.The improved mechanical and thermal properties of the composites were attributed to the high density,fine grain size,as well as the optimized grain boundary structure of the SiC/Al4SiC4 composites.
基金This work was supported by the National Natural Science Foundation of China(Grant Nos.20171015,20171016)Science Foundation for Excellent Youths of Heilongjiang University(2002) and the Natural Science Foundation of Heilongjiang Province(Grant No.E0
文摘Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculated results indicate that linear isomer SiNCO2+(2Π) is thermodynamically the most stable species in [Si,N,C,O]2+ system, followed by linear SiOCN2+ (2Π), SiCNO2+ (2Π), and SiC(NO) (2A) with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO2> SiCNO2+ (2Π)>SiOCN2+>SiC(NO)2+>OSiNC2+ (2Π). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of [Si,N,C,O]2+ are attributed to the contribution of linear SiNCO2+ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments.
