相关论文: Generating Periodic Grain Boundary Structures: Alg…
A python library for the creation of MCNP6 input decks is described. The library supports geometry generation with automatic assignment of surface/facet numbers, cell numbers, transform numbers and material numbers along with MCNP Universes…
We discuss the modelling of grain boundary dynamics within an amplitude equations description, which is derived from classical density functional theory or the phase field crystal model. The relation between the conditions for periodicity…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
A simple analytical model of intergranular normal stresses is proposed for a general elastic polycrystalline material with arbitrary shaped and randomly oriented grains under uniform loading. The model provides algebraic expressions for the…
While computational methods for the study of point defects in materials have received significant attention, methods for the investigation of grain boundaries require further development. In this study, we applied a genetic algorithm to…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
The coincidence site lattices (CSLs) of prominent 4-dimensional lattices are considered. CSLs in 3 dimensions have been used for decades to describe grain boundaries in crystals. Quasicrystals suggest to also look at CSLs in dimensions…
Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…
The classical simulation of quantum computers is in general a computationally hard problem. To emulate the behavior of realistic devices, it is sufficient to sample bitstrings from circuits. Recently, arXiv:2112.08499 introduced the…
Trimpack is a library of routines written in Fortran that allow to create unstructured triangular meshes in any domain and with an user-defined size distribution. The user must write a program that uses the elements of the library as if it…
The relationship between bulk and boundary properties is one of the founding features of (Rational) Conformal Field Theory. Our goal in this paper is to explore the possibility of having an equivalent relationship in the context of lattice…
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The…
We present a framework that takes a concurrent program composed of unsynchronized processes, along with a temporal specification of their global concurrent behaviour, and automatically generates a concurrent program with synchronization…
This paper introduces the software TiGL: TiGL is an open source high-fidelity geometry modeler that is used in the conceptual and preliminary aircraft and helicopter design phase. It creates full three-dimensional models of aircraft from…
With the emergence of data-driven approaches in science, there is growing interest in their application to manufacturing, particularly in surface precision engineering. However, generating large datasets required for model training is often…
Hardware generation languages (HGLs) increase hardware design productivity by creating parameterized modules and test benches. Unfortunately, existing tools are not widely adopted due to several demerits, including limited support for…
Data gridding is a common task in astronomy and many other science disciplines. It refers to the resampling of irregularly sampled data to a regular grid. We present cygrid, a library module for the general purpose programming language…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
This paper presents an algorithmic method for generating random orthogonal matrices \(A\) that satisfy the property \(A^t S A = S\), where \(S\) is a fixed real invertible symmetric or skew-symmetric matrix. This method is significant as it…
A geometric study of twin and grain boundaries in crystals and quasicrystals is achieved via coincidence site lattices (CSLs) and coincidence site modules (CSMs), respectively. Recently, coincidences of shifted lattices and multilattices…