《Table 1 Structure parameters of the newly predicted C5N》

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《新型超硬C_5N晶体结构及性能的第一性原理研究（英文）》

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To evaluate the mechanical stability of a crystal structure，the elastic constants of a crystal should satisfy the generalized elastic stability criteria.For a hexagonal crystal，5independent elastic constants，namely，C11，C33，C44，C12，and C13，should obey the following generalized Born mechanical stability criteria\\[35\\]:C44>0，C11>|C12|，and（C11+2C12）C33>2C213.For a tetragonal crystal，there are 6independent elastic constants，namely，C11，C33，C44，C66，C12，and C13，and the corresponding mechanical stability criterion is given by:Cij>0（i=j=1-6），C11-C12>0，C11+C33-2C13>0，2（C11+C12）+C33+4C13>0.For an orthorhombic crystal，there are 9independent elastic constants，namely，C11，C22，C33，C44，C55，C66，C12，C13and C23，and the corresponding mechanical stability criterion is as follow:Cij>0（i=j=1-6），C11+C22+C33+2（C12+C13+C23）>0，C11+C22-2C12>0，C11+C33-2C13>0，C22+C33-2C23>0.The calculated elastic constant values of C5N phases by the strain-stress method are listed in Table 2.According to the above criteria，the calculation results indicate that these novel structures are all mechanically stable under ambient pressure.