相关论文: Melt-growth dynamics in CdTe crystals
Concentric microtubes of $\beta$-cyclodextrin and SDS grow from the outside in and melt from the inside out, we observe using in situ small angle X-ray scattering. We find that the conformation of the crystalline bilayer affects the…
In this paper we study nonequilibrium dynamics of one dimensional Bose gas from the general perspective of dynamics of integrable systems. After outlining and critically reviewing methods based on inverse scattering transform, intertwining…
Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Spontaneous crystallization of metals under extreme conditions is a unique phenomenon occurring under far-from-equilibrium conditions that could enable the development of revolutionary and disruptive metastable metals with unusual…
The technology to grow single crystals of the required shape directly from a melt has been researched extensively and developed in various industries and research fields. In this study, a micro-pulling-down method and a Mo crucible were…
We present a comparative study of copper film growth with a constant energy neutral beam, thermal evaporation, dc magnetron sputtering, high-power impulse magnetron sputtering (HiP-IMS), and bipolar HiPIMS, through molecular dynamics…
The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
We describe a comprehensive model for the formation and morphological development of atmospheric ice crystals growing from water vapor, also known as snow crystals. Our model derives in part from empirical measurements of the intrinsic ice…
Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…
Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, even below this temperature the formation of ice XI is kinetically hindered…
Building on the striking similarity between the structure of the spindle during mitosis in living cells and nematic textures in confined liquid crystals, we use a continuum model of two-dimensional nematic liquid crystal droplets, to…
Motivated by experiments in atomic Bose-Einstein condensates (BECs), we compare predictions of a system of ordinary differential equations (ODE) for dynamics of one and two individual vortices in the rotating BECs with those of the partial…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…
We study the exact solution for a two-mode model describing coherent coupling between atomic and molecular Bose-Einstein condensates (BEC), in the context of the Bethe ansatz. By combining an asymptotic and numerical analysis, we identify…
We discuss the amplification of loop corrections in quantum many-body systems through dynamical instabilities. As an example, we investigate both analytically and numerically a two-component ultracold atom system in one spatial dimension.…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
In this paper, on the basis of the set of simplified model state equations to represent the dynamic features of melt pulling method growth process, we constructed a simulation control system of Matlab Simulink and analyzed control features…
Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions,…