Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments
On-the-fly kinetic Monte Carlo (kMC) methods have recently garnered significant attentions
after successful applications to various atomic-scale problems using a timescale outside the …
after successful applications to various atomic-scale problems using a timescale outside the …
Finding reaction pathways and transition states: r-ARTn and d-ARTn as an efficient and versatile alternative to string approaches
Finding transition states and diffusion pathways is essential to understand the evolution of
materials and chemical reactions. Such characterization is hampered by the heavy …
materials and chemical reactions. Such characterization is hampered by the heavy …
Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects
Machine learning surrogate models employing atomic environment descriptors have found
wide applicability in materials science. In our previous work, this approach yielded accurate …
wide applicability in materials science. In our previous work, this approach yielded accurate …
Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces
Abstract The Activation–Relaxation Technique (ARTn) is an efficient technique for finding
the minima and saddle points of multidimensional functions such as the potential energy …
the minima and saddle points of multidimensional functions such as the potential energy …
Off-lattice kinetic Monte Carlo methods
Exact modeling of the dynamics of chemical and material systems over experimentally
relevant time scales still eludes us even with modern computational resources. Fortunately …
relevant time scales still eludes us even with modern computational resources. Fortunately …
Modified Activation-Relaxation Technique (ARTn) Method Tuned for Efficient Identification of Transition States in Surface Reactions
Exploring potential energy surfaces (PES) is essential for unraveling the underlying
mechanisms of chemical reactions and material properties. While the activation-relaxation …
mechanisms of chemical reactions and material properties. While the activation-relaxation …
Carbon diffusion paths and segregation at high-angle tilt grain boundaries in α-Fe studied by using a kinetic activation-relation technique
Carbon diffusion and segregation in iron is fundamental to steel production but is also
associated with corrosion. Using the kinetic activation-relaxation technique (k-ART), a kinetic …
associated with corrosion. Using the kinetic activation-relaxation technique (k-ART), a kinetic …
A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters
X Feng, L Ling, Y Cao, R Zhang, M Fan… - The Journal of Physical …, 2018 - ACS Publications
A series of core–shell catalysts aiming at CO oxidative coupling to dimethyl oxalate (DMO)
were constructed, and effects of the second metal doping and surface structures on the …
were constructed, and effects of the second metal doping and surface structures on the …
Pressure effect on diffusion of carbon at the symmetric tilt grain boundary of -iron
The diffusion mechanism of carbon in iron plays a vital role in carburization processes, steel
fabrication, and metal dusting corrosion. In this paper, using the kinetic activation-relaxation …
fabrication, and metal dusting corrosion. In this paper, using the kinetic activation-relaxation …
Migration of carbon atoms in irradiated and non-irradiated alpha-iron studied by magnetic after-effect
Magnetic After-Effect (MAE) and magnetic AC susceptibility studies have been performed on
high-purity non-irradiated and Fe-ion irradiated, α-Fe foil samples in the high-temperature …
high-purity non-irradiated and Fe-ion irradiated, α-Fe foil samples in the high-temperature …