Related papers: PyDislocDyn: A Python code for calculating disloca…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
Dislocations play a key role in the understanding of many phenomena in solid state physics, materials science, crystallography and engineering. Dislocations are line defects producing distortions and self-stresses in an otherwise perfect…
Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum-mechanical theory of dislocation remains undiscovered for…
PyExoCross is a Python adaptation of the ExoCross Fortran application, PyExoCross is designed for postprocessing the huge molecular line lists generated by the ExoMol project and other similar initiatives such as the HITRAN and HITEMP…
We present a thermodynamic description of crystal plasticity. Our formulation is based on the Langer-Bouchbinder-Lookman thermodynamic dislocation theory (TDT), which asserts the fundamental importance of an effective temperature that…
In small-scale metallic systems, collective dislocation activity has been correlated with size effects in strength and with a step-like plastic response under uniaxial compression and tension. Yielding and plastic flow in these samples is…
Plastic deformation of micron-scale crystalline solids exhibits stress-strain curves with significant sample-to-sample variations. It is a pertinent question if this variability is purely random or to some extent predictable. Here we show,…
Crystalline materials, such as metals and semiconductors, nearly always contain a special defect type called dislocation. This defect decisively determines many important material properties, e.g., strength, fracture toughness, or…
Dislocations are line defects in crystalline solids and often exert a significant influence on the mechanical properties of metals. Recently, there has been a growing interest in using dislocations in ceramics to enhance materials…
Spectropolarimetry, the observation of polarization and intensity as a function of wavelength, is a powerful tool in stellar astrophysics. It is particularly useful for characterizing stars and circumstellar material, and for tracing the…
Research in the field of Materials Science and Engineering focuses on the design, synthesis, properties, and performance of materials. An important class of materials that is widely investigated are crystalline materials, including metals…
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
The importance of accurate simulation of the plastic deformation of ductile metals to the design of structures and components is well-known. Many techniques exist that address the length scales relevant to deformation pro- cesses, including…
In recent years, numerical simulations have become indispensable for addressing complex astrophysical problems. The MagnetoHydroDynamics (MHD) framework represents a key tool for investigating the dynamical evolution of astrophysical…
This monograph presents the design, implementation, and evaluation of Pyroclast, a modular high-performance Python framework for large-scale geodynamic simulations. Pyroclast addresses limitations of legacy geodynamics solvers, often…
We introduce a Python framework designed to automate the most common tasks associated with the extraction and upscaling of the statistics of single-impact crater functions to inform coefficients of continuum equations describing surface…
Dislocation is one of the most critical and fundamental crystal defects that dominate the mechanical behavior of crystalline solids, however, a quantitative determination of its character and property in experiments is quite challenging and…
A three-dimensional continuum dislocation theory for single crystals containing curved dislocations is proposed. A set of governing equations and boundary conditions is derived for the true placement, plastic slips, and loop functions in…
PyUnfold is a Python package for incorporating imperfections of the measurement process into a data analysis pipeline. In an ideal world, we would have access to the perfect detector: an apparatus that makes no error in measuring a desired…
Vibrational spectroscopy in the electron microscope can reveal phonon excitations with nanometer spatial resolution, yet routine prediction remains out of reach due to fragmented workflows requiring specialized expertise. Here we introduce…