Yu Zhuang

TL;DR: In this paper, the negative stacking fault energy of high entropy alloys at cryogenic temperatures was investigated by first-principles calculations, and it was found that the negative SFEs originate from the thermodynamic metastability of FCC stacking sequence and heavily influenced by the local atomic environment, which in turn affects the formation of stacking faults and nano-twins.

TL;DR: In this article, the authors show that the minimal time function TS(cdot) is a proximal solution to the Hamilton-Jacobi equation and give necessary and sufficient conditions for TS to be Lipschitz continuous near the target set.

TL;DR: In this article, the average attributes of such an atomic-scale distorted lattice, such as the lattice constant and the overall magnitude of the distortion induced residual strains, can be predicted very well by a simple physical model taking into account the efficient packing of different sized atoms interacting in an effective elastic medium.

TL;DR: In this paper, a Hessian-based predictor-corrector algorithm and a high-accuracy Hessian updating algorithm are described for enhancing the efficiency of direct dynamics simulations, in which an ensemble of trajectories is calculated which represents the experimental and chemical system under study.

TL;DR: With the approximation scheme the computational cost is significantly reduced, making ab initio direct semiclassical dynamics computationally more feasible and, at the same time, properly reproducing important quantum effects inherent in the monodromy matrix and the pre-exponential factor of the semiclassicals propagator.