Structural stability and theoretical strength of the single crystal Ag under uniaxial loading

摘要

The structural stability and theoretical strength of FCC crystal Ag under uniaxial loading have been investigated by combining MAEAM with Wang modified Born stability criteria. The results reveal that, under sufficient compression, there exists a stress-free BCC phase, which is unstable and slips spontaneously to a stress-free mBCT phase by consuming internal energy. The stable region ranges from -2.076 to 4.390 GPa in the theoretical strength or from -7.972% to 8.721% in the strain correspondingly. The calculated structural energy difference between the BCC and FCC phase is in good agreement with the experimental value.