Fast surface dynamics enabled cold joining of metallic glasses
Design of bulk metallic glasses (BMGs) with excellent properties has been a long-sought
goal in materials science and engineering. The grand challenge has been scaling up the …
goal in materials science and engineering. The grand challenge has been scaling up the …
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps
In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better
performance and accuracy in finding local minima than line-search-based descent …
performance and accuracy in finding local minima than line-search-based descent …
The Activation‐Relaxation Technique: ART Nouveau and Kinetic ART
The evolution of many systems is dominated by rare activated events that occur on timescale
ranging from nanoseconds to the hour or more. For such systems, simulations must leave …
ranging from nanoseconds to the hour or more. For such systems, simulations must leave …
Disentangling diffusion heterogeneity in high-entropy alloys
YZ Wang, YJ Wang - Acta Materialia, 2022 - Elsevier
Diffusion in the traditional single-crystalline solids is usually dynamically homogeneous
characterized by a single-value or two characteristic activation energies. However, such a …
characterized by a single-value or two characteristic activation energies. However, such a …
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
The BigDFT project was started in 2005 with the aim of testing the advantages of using a
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …
Ultrasonic plasticity of metallic glass near room temperature
Bulk metallic glasses (BMGs) are well-known for their superb strength (1–4 GPa)(Ashby and
Greer, 2006)[1] but poor/localized plasticity when deformed at low temperatures or high …
Greer, 2006)[1] but poor/localized plasticity when deformed at low temperatures or high …
Stochastic surface walking method for crystal structure and phase transition pathway prediction
The determination of crystal structures and the solid-to-solid phase transition mechanisms
are two important and related subjects in material science. Here we develop an unbiased …
are two important and related subjects in material science. Here we develop an unbiased …
Automated discovery and refinement of reactive molecular dynamics pathways
We describe a flexible and broadly applicable energy refinement method,“nebterpolation,”
for identifying and characterizing the reaction events in a molecular dynamics (MD) …
for identifying and characterizing the reaction events in a molecular dynamics (MD) …
Kinetic activation-relaxation technique
We present a detailed description of the kinetic activation-relaxation technique (k-ART), an
off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search …
off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search …
Construction of a pathway map on a complicated energy landscape
How do we search for the entire family tree of possible intermediate states, without
unwanted random guesses, starting from a stationary state on the energy landscape all the …
unwanted random guesses, starting from a stationary state on the energy landscape all the …