An atomic study on the shock-induced plasticity and phase transition for iron-based single crystals

A molecular dynamics study of the role of grain size and orientation on compression of nanocrystalline Cu during shock

“…The dependence of solidsolid phase transformations on the crystallographic orientation of shock have been investigated through MD simulations for single crystal Fe [23,28], Ti [29], and Nb [22]. Interestingly, Kadau et al [40] observed a BCC to HCP phase transformation during shock of nanocrystalline Fe accompanied by the observation of metastable FCC structure.…”

“…Over the last decade, MD simulations and experimental studies have been performed to explore solid-solid phase transformations in single crystals [21][22][23][24][25][26][27][28][29][30][31][32][33][34][35]. For example, Kadau et al [24] identified the role of shockwave strength on structural transformations in Ga single crystals.…”

Coupling between plasticity and phase transition of polycrystalline iron under shock compressions

“…Because of the transient and reversibility of this transition, it is not until recent decade that direct experimental observations of the phase transition under shock compressions are available (Kalantar et al, 2005;Wang et al, 2013;Yaakobi et al, 2005). Combined with non-equilibrium molecular dynamics (NEMD) simulations, phase transition mechanism has been well established for single crystalline iron under the shock along different crystallographic orientations (Hawreliak et al, 2006;Wang et al, 2014a). The phase transition mechanism is believed to be the first one of previously proposed three possible mechanisms reviewed by these references (Pang et al, 2014b;Wang et al, 2014a), which is a two-step process.…”

“…Combined with non-equilibrium molecular dynamics (NEMD) simulations, phase transition mechanism has been well established for single crystalline iron under the shock along different crystallographic orientations (Hawreliak et al, 2006;Wang et al, 2014a). The phase transition mechanism is believed to be the first one of previously proposed three possible mechanisms reviewed by these references (Pang et al, 2014b;Wang et al, 2014a), which is a two-step process. In the first step, atoms in (110) BCC plane will be compressed along [001] BCC axis (and slightly expand along [110 BCC ) to form a hexagon.…”

“…Commonly used interatomic potentials of iron can neither reproduce the preceding plasticity and phase transition simultaneously or avoid the emergence of a large fraction of artificial FCC phases under the shock upon polycrystalline iron (Kadau et al, 2007) or along high index crystallographic directions of single crystalline iron . Fortunately, new faithful interatomic potentials of iron are available now, which could well overcome the problems mentioned above when applied to the shock upon single crystals (Wang et al, 2014a) and ramp-shock upon polycrystals (Gunkelmann et al, 2014).…”