In this paper,we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiA1 grain boundary(GB).According to"energy",the segregation of P atom in N...In this paper,we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiA1 grain boundary(GB).According to"energy",the segregation of P atom in NiA1E5 GB reduces the cleavage energy and embrittlement potential,demonstrating that P impurity embrittles NiA1E5 GB.The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiA1E5 GB.It is demonstrated that the maximum idea/tensile strength of NiA1E5 GB with P atom segregation is 144.5 GPa,which is lower than that of the pure NiA1E5 GB(164.7 GPa).It is indicated that the segregation of P weakens the theoretical strength of NiA1E5 GB.The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking.Moreover,P is identified to weaken the interactions between A1-A1 bonds and enhance Ni-Ni bonds.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11404396 and 51201181)the Subject Construction Fund of Civil Aviation University of China(Grant No.000032041102)
文摘In this paper,we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiA1 grain boundary(GB).According to"energy",the segregation of P atom in NiA1E5 GB reduces the cleavage energy and embrittlement potential,demonstrating that P impurity embrittles NiA1E5 GB.The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiA1E5 GB.It is demonstrated that the maximum idea/tensile strength of NiA1E5 GB with P atom segregation is 144.5 GPa,which is lower than that of the pure NiA1E5 GB(164.7 GPa).It is indicated that the segregation of P weakens the theoretical strength of NiA1E5 GB.The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking.Moreover,P is identified to weaken the interactions between A1-A1 bonds and enhance Ni-Ni bonds.