Fig. 1 Evolution of shear strain over time during shock loading along [0001]α direction. a-d Depicting the shock times of 0, 3.2, 5.3, and 7 ps, respectively. These four figures are sliced from the center of the x-axis, resulting in two-dimensional images

Fig. 2 Temperature of the simulation cell and the distribution of atomic kinetic energy under shock. a Curve of the system temperature over the shock time, calculated according to theorem of equipartition of energy (KE=3/2kBT). The horizontal segment of the curve indicates the stage when the piston has not impacted the bulk. b-d Distribution of atomic kinetic energy over time, with corresponding shock times of 5, 6, and 7 ps. The unit of the scale bar is eV

Fig. 3 Six components of strain tensor under shock at 7 ps. a-f Showing the six strain components in the YZ plane, while g-l exhibiting those in the XZ plane. All figures are sliced at the center of the system

Fig. 4 a Atomic displacement under shock at 7 ps. b and c Showing the direction of local atomic motion in the yellow box and red box in a, respectively. In order to clarify the atomic displacement clearly, the atoms are deleted, leaving only the displacement vector of each atom. The unit of the scale bar is Å

Fig. 5 Formation and distribution of the dislocations under shock loading. The atoms with a shear strain less than 0.3 are invisible in a-d. The blue ellipse in b marks a dislocation-barren area, while the yellow and red ellipses in c and d mark areas of dislocation entanglement and dislocation entanglement, respectively. e Dislocations entangle around the SFs

Fig. 6 Three color developing styles under shock loading at 7 ps. a CNA, b potential energy, c shear strain. The black and red dashed lines represent the position of the shock front and the dislocation-barren area in Fig. 5b, respectively. The unit of the scale bar is eV in b, and all three screenshots are sliced from center of the x-axis

Fig. 7 RDFs of simulation cell. a Representing the RDFs of green dashed box in Fig. 6a, with the inset d showing the decrease in value r corresponding to the first peak of RDFs. b showing the RDFs of different region 1, 2 and 3 with region 1 (R1) containing all crystalline atoms, region 2 (R2) containing crystalline atoms and some disordered atoms at shock front, and region 3 (R3) primarily containing the most distorted atoms post-shock. c Displaying the RDF of the shear band, with the morphology of shear band shown in the inset

Fig. 8 Evolution of dislocations and SFs with time under shock loading. Only the atoms with FCC structure are visible in a-f. e Showing the SFs surrounded by entangled dislocation lines, while f indicating the leading partials at the front of each SF. These figures are not sliced

Fig. 9 Instability of atoms at the shock front. The color rendering style on the left represents CNA, and on the right, shear strain. a-d Representing shock time of 3.8, 4.8, 5.8, 7 ps, respectively, with HCP atoms not being visible. e Showing the atoms at the shock front deviate from the HCP structure of the matrix in (0001)α plane. The position of the shock front is marked by the black dotted line