دورية أكاديمية

Minimum-strain symmetrization of Bravais lattices

التفاصيل البيبلوغرافية
العنوان: Minimum-strain symmetrization of Bravais lattices
المؤلفون: Peter M. Larsen, Edward L. Pang, Pablo A. Parrilo, Karsten W. Jacobsen
المصدر: Physical Review Research, Vol 2, Iss 1, p 013077 (2020)
بيانات النشر: American Physical Society, 2020.
سنة النشر: 2020
المجموعة: LCC:Physics
مصطلحات موضوعية: Physics, QC1-999
الوصف: Bravais lattices are the most fundamental building blocks of crystallography. They are classified into groups according to their translational, rotational, and inversion symmetries. In computational analysis of Bravais lattices, fulfillment of symmetry conditions is usually determined by analysis of the metric tensor, using either a numerical tolerance to produce a binary (i.e., yes or no) classification or a distance function which quantifies the deviation from an ideal lattice type. The metric tensor, though, is not scale invariant, which complicates the choice of threshold and the interpretation of the distance function. Here, we quantify the distance of a lattice from a target Bravais class using strain. For an arbitrary lattice, we find the minimum-strain transformation needed to fulfill the symmetry conditions of a desired Bravais lattice type; the norm of the strain tensor is used to quantify the degree of symmetry breaking. The resulting distance is invariant to scale and rotation, and is a physically intuitive quantity. By symmetrizing to all Bravais classes, each lattice can be placed in a 14-dimensional space, which we use to create a map of the space of Bravais lattices and the transformation paths between them. A software implementation is available online under a permissive license.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 2643-1564
Relation: https://doaj.org/toc/2643-1564
DOI: 10.1103/PhysRevResearch.2.013077
URL الوصول: https://doaj.org/article/ab130939b8844cd0b5ccc3c56320f2c7
رقم الأكسشن: edsdoj.b130939b8844cd0b5ccc3c56320f2c7
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:26431564
DOI:10.1103/PhysRevResearch.2.013077