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ÎÒÏÖÔÚÐèҪʹÓÃconstant-strain ÄÜÁ¿×îС»¯µÄ·½·¨Ñо¿Ò»¸ö¸´ºÏ²ÄÁÏÌåϵµÄ»úеÐÔÄÜ£¬Í¨¹ýÃþË÷£¬ÒѾ­´óÖÂÈ·¶¨ÐèҪʹÓÃForciteÄ£¿éÖеÄMechanical¹¦ÄÜ£¬µ«ÊÇÎÄÏ×ÒªÇóÔÚÌåϵX·½ÏòÊ©¼ÓÒ»¸öÓ¦±ä£¬ÎÒÔÚÕâ¸öMechanicalÖÐûÓÐÕÒµ½ÈçºÎÔÚÒ»¸ö·½ÏòÊ©¼ÓÓ¦±ä£¬ÓÐûÓÐForciteÄ£¿éµÄ´óÉñ »òÕßÓùýconstant-strain·½·¨µÄ  Çó½Ì°¡£¡£¡£¡ ±¾ÈËÐÂÊÖһö£¬Í·Ìۺü¸ÌìÁ˾ÍΪÕâ¸ö¶«Î÷...... ÈçÓÐÏàÖú£¬Íò·Ö¸Ðл£¡£¡£¡£¡£¨ÎÒû½ð±Ò...Ï£Íû´óÉñÄܹ»Éì³öÔ®ÖúÖ®ÊÖ£© ÒÔÏÂÊÇÎÒhelpÖеÄÐðÊöÒÔ¼°ÎÄÏ×ÒªÇóµÄ½ØÆÁ£¬»òÕßÓдóÉñ°ïÎÒ½â¶Áһϣ¬ÎÒ¶Á²»¶®...... Constant strain approach      Forcite Mechanical Properties calculations use the "Constant strain" approach. The process starts by removing symmetry from the system, followed by an optional re-optimization of the structure, where the cell parameters can be varied. Optimization at this stage is always advised as incorrect results can be obtained if the structure is far from its lowest energy configuration.      For each configuration, a number of strains are applied, resulting in a strained structure. The resulting structure is then optimized, keeping the cell parameters fixed. For example: Number of steps for each strain = 4 Max. Strain amplitude = 0.003 Strain patterns 100000, 010000          This defines a range of values {-0.003, -0.001, 0.001, 0.003} which are applied to each strain pattern: strain pattern 100000 gives e={-0.003, 0,0,0,0,0}, {-0.001, 0,0,0,0,0}, {0.001, 0,0,0,0,0}, {0.003, 0,0,0,0,0} strain pattern 010000 gives e={0,-0.003,0,0,0,0}, {0, -0.001,0,0,0,0}, {0, 0.001,0,0,0,0}, {0, 0.003,0,0,0,0} Each strain pattern represents the strain matrix in Voigt notation. It is converted to the strain matrix E, such that E(0,0)=e(0), E(1,1)=e(1),E(2,2)=e(2),E(2,1)=E(1,2)=0.5*e(3), ... These are then used to generate the metric tensor G; G = H0'[2E+I]H0       Where H0 are formed from the lattice vectors; I is the identity matrix and H0' is the transpose of H0. From G the new lattice parameters can be derived, these are then used to transform the cell parameters (fractional coordinates are held fixed). Following these steps the structure is optimized and the stress is calculated.       A stiffness matrix is built up by from a linear fit between the applied strain and resulting stress patterns. In the case of a trajectory this is averaged over all frames. w244h3631245_1457604138_385.png

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