The reaction thermodynamics for synthesizing the“312”and“413”o-MAX phases using the powder met-allurgy are investigated using a linear programing optimization algorithm based on the high-throughput first principle...The reaction thermodynamics for synthesizing the“312”and“413”o-MAX phases using the powder met-allurgy are investigated using a linear programing optimization algorithm based on the high-throughput first principles phonon calculations.The validity and reliability of the current methodology are verified by correctly predicting the impurities in four experimentally known o-MAX systems including Cr-Ti-Al-C,Cr-V-Al-C,Mo-Sc-Al-C and Mo-Ti-Al-C.The formability of each investigated o-MAX phase is evaluated by means of formation enthalpy and formation Gibbs free energy in a temperature range from 0 K to 1700 K.It is revealed that the thermodynamic stability of the“413”o-MAX structure is no better than that of the“312”phase.The formability of“413”o-MAX is also reduced at high sintering temperature,compared to that of“312”phase.The optimal synthetic routes are predicted for all thermodynamically stable“312”and“413”o-MAX phases.It is found that most o-MAX phases considered could be prepared as the single phase using the non-conventional synthetic routes from the aspect of reaction thermodynamics.Few of them including Cr_(2)TaAlC_(2),Nb_(2)HfAlC_(2),Nb_(2)TaAlC_(2),Nb_(2)Hf_(2)AlC_(3),Nb_(2)Ta_(2)AlC_(3),Mo_(2)V_(2)AlC_(3)and Mo_(2)Ta_(2)AlC_(3)are predicted to be either destabilized at high temperature or overwhelmed by the most competing side reaction.展开更多
基金supported by the National Natural Science Foundation of China(No.51807146)the Young Talent Support Plan of Xi’an Jiaotong University(No.DQ1J009).
文摘The reaction thermodynamics for synthesizing the“312”and“413”o-MAX phases using the powder met-allurgy are investigated using a linear programing optimization algorithm based on the high-throughput first principles phonon calculations.The validity and reliability of the current methodology are verified by correctly predicting the impurities in four experimentally known o-MAX systems including Cr-Ti-Al-C,Cr-V-Al-C,Mo-Sc-Al-C and Mo-Ti-Al-C.The formability of each investigated o-MAX phase is evaluated by means of formation enthalpy and formation Gibbs free energy in a temperature range from 0 K to 1700 K.It is revealed that the thermodynamic stability of the“413”o-MAX structure is no better than that of the“312”phase.The formability of“413”o-MAX is also reduced at high sintering temperature,compared to that of“312”phase.The optimal synthetic routes are predicted for all thermodynamically stable“312”and“413”o-MAX phases.It is found that most o-MAX phases considered could be prepared as the single phase using the non-conventional synthetic routes from the aspect of reaction thermodynamics.Few of them including Cr_(2)TaAlC_(2),Nb_(2)HfAlC_(2),Nb_(2)TaAlC_(2),Nb_(2)Hf_(2)AlC_(3),Nb_(2)Ta_(2)AlC_(3),Mo_(2)V_(2)AlC_(3)and Mo_(2)Ta_(2)AlC_(3)are predicted to be either destabilized at high temperature or overwhelmed by the most competing side reaction.
