相关论文: Predicting activation energies for vacancy-mediate…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
We present a novel way of performing kinetic Monte Carlo simulations which does not require an {\it a priori} list of diffusion processes and their associated energetics and reaction rates. Rather, at any time during the simulation,…
We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new method for tolerant classification of atomistic local-environments that is invariant under Euclidean-transformations and permutations of atoms. Our method…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Inference-time scaling has achieved remarkable success in language models, yet its adaptation to diffusion models remains underexplored. We observe that the efficacy of recent Sequential Monte Carlo (SMC)-based methods largely stems from…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
Helium diffusion in metals is the basic requirement of nucleation and growth of bubble, which gives rise to adverse degradation effects on mechanical properties of structural materials in reactors under irradiation. Lattice based Kinetic…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
A new linked cluster expansion for the calculation of ground state observables of complex nuclei with realistic interactions has been developed [1-3]; using the V8' potential [4] the ground state energy, density and momentum distribution of…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
While developing nuclear materials, predicting their behavior under long-term irradiation regimes spanning decades poses a significant challenge. We developed a novel Kinetic Monte Carlo (KMC) model to explore the precipitation behavior of…
Prediction of solute clustering kinetics in aged multicomponent alloys requires a quantitative understanding of complex vacancy-cluster interactions across multiple scales. Here, we develop an integrated computational framework combining…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address these properties via Monte Carlo simulation, using ab-initio…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
Recent theories of nucleation that go beyond Classical Nucleation Theory predict that diffusion-limited nucleation of both liquid droplets and of crystals from a low-density vapor (or weak solution) begins with long-wavelength density…