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| 1 | Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo_(2)Ga_(2)C显示文摘Mo_(2)Ga_(2)C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties.To understand this unique MAX phase structure and promote possible future applications,the structure,chemical bonding,and mechanical and thermodynamic properties of Mo_(2)Ga_(2)C were investigated by first-principles.Using the“bond stiffness”model,the strongest covalent bonding(1162 GPa)was formed between Mo and C atoms in Mo_(2)Ga_(2)C,while the weakest Ga–Ga(389 GPa)bonding was formed between two Ga-atomic layers,different from other typical MAX phases.The ratio of the bond stiffness of the weakest bond to the strongest bond(0.33)was lower than 1/2,indicating the high damage tolerance and fracture toughness of Mo_(2)Ga_(2)C,which was confirmed by indentation without any cracks.The high-temperature heat capacity and thermal expansion of Mo_(2)Ga_(2)C were calculated in the framework of quasi-harmonic approximation from 0 to 1300 K.Because of the metal-like electronic structure,the electronic excitation contribution became more significant with increasing temperature above 300 K. | Xinxin QI Weilong YIN Sen JIN Aiguo ZHOU Xiaodong HE Guangping SONG Yongting ZHENG Yuelei BAI | 2022 | Journal of Advanced Ceramics2022，11，2： | 2 |
| 2 | General trends in the structural, electronic and elastic properties of the M 3 AlC 2 phases (M=transition metal): A first-principle study显示文摘 | Xiaodong He Yuelei Bai Chuncheng Zhu Yue Sun Mingwei Li M.W. Barsoum | 2010 | Computational Materials Science2010，，3： | 1 |
| 3 | An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide Ti 4 GaC 3显示文摘 | Yuelei Bai Xiaodong He Yibin Li Chuncheng Zhu Mingwei Li | 2009 | Solid State Communications2009，，47： | 1 |
| 4 | Ultra-fast synthesis and thermodynamic analysis of MoAlB by self-propagating high-temperature combustion synthesis显示文摘MoAlB as a typical member of MAB phases has attracted much-growing attention due to its unique properties.However,the low production of MoAlB powders limits its further development and potential applications.In the present work,the ultra-fast preparation of high-purity MoAlB powders in a few seconds is achieved by self-propagating high-temperature synthesis(SHS)using a raw powder mixture at an atomic ratio of Mo:Al:B=1:1.3:1.SHS reaction mechanism is obtained by analyzing the corresponding composition changes of starting materials.Furthermore,the thermodynamic prediction for the SHS reaction is consistent with the present experiments,where the preparation of MoAlB also conforms to two common self-propagating conditions of the SHS.The enthalpy vs.temperature curve shows that the adiabatic temperature of the reaction decreases with the amount of excuse Al increasing but increases when pre-heating the reactants.Also,this thermodynamic calculation provides a new idea for the preparation of other MAB phases by the SHS. | Hang YIN Xiaodong HE Guangping SONG Yongdong YU Yongting ZHENG Yuelei BAI | 2023 | Journal of Advanced Ceramics2023，12，2： | 0 |
| 5 | Theoretical screening,intrinsic brittleness and thermal properties of the S-containing MAX carbides and borides显示文摘To respond the recent experimental advances,the phase stability,mechanical properties,phonon as well as infrared-and Raman-active modes,thermal expansion and heat capacity were investigated by density functional theory for the S-containing MAX carbides and borides(M fromⅢB toⅧB),of importance,well consistent with the available experimental results.After examining the thermodynamic competition with all the competing phases and intrinsic stability by their lattice dynamics,18 MAX phases were screened out from 138 ones.Using the“bond stiffness”model as well as the associated criterion for damage tolerance and fracture toughness,the ratio of bond stiffness of weakest M-S to the strongest MX bonds(k_(min)/k_(max))over 1/2 indicates their intrinsic brittleness of all S-containing MAX phases except Nb4SC3.Including the contributions from phonon and electrons,their linear thermal expansion coefficients[(8.1e13.6)×10^(-6)K^(-1),300-1,300 K]and heat capacities(Cp)as a function of temperature are predicted.Of much interest,a well-established relationship between molar C_(p)of the MAX and MX phases is theoretically deduced in the present work. | Zhiyao Lu Xiaodong He Hang Yin Jinze Zhang Guangping Song Yongting Zheng Yuelei Bai | 2023 | Journal of Materiomics2023，9，6： | 0 |
| 6 | DFT-assisting discovery and characterization of a hexagonal MABphase V_(3)PB_(4)显示文摘A 314-type MAB phase V_(3)PB_(4)with hexagonal crystal structure is synthesized by self-propagating high temperature combustion synthesis(SHS),with the help of the full first-principles predictions for the phase stability and adiabatic combustion temperature of SHS.Using XRD and TEM,V_(3)PB_(4)crystallizes in the space group of P6m2,with the lattice parameters a?3.030Åand c=9.148Å,of much interest,well with the predicted one.Furthermore,the electronic structure,chemical bonding,and elastic properties of hex-V_(3)PB_(4)are predicted by first-principles.No bandgap around Fermi energy indicates its electronic conductor.And the strong covalent bonding is present between the B and V atoms with,significantly,much weaker V-P bond.With the help of the theoretical model of bond stiffness,the significantly high ratio of bond stiffness of weakest bonds to the strongest ones(0.873)of hex-V_(3)PB_(4)indicates its poor damage tolerance and fracture toughness.The high bond stiffness results in its high moduli in comparison with other MAB phases.As the number of inserted P atoms increases,the engineering elastic modulus decrease,without the price of an increase in density. | Hang Yin Xiaodong He Jinze Zhang Guangping Song Yongting Zheng Yuelei Bai | 2023 | Journal of Materiomics2023，9，6： | 0 |
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