Unlock instant, AI-driven research and patent intelligence for your innovation.

Analytical calculation method and device for phonon spectrum of primitive cell of alloy material

A technology of alloy material and phonon spectrum, which is applied in the field of analytical calculation method and device of phonon spectrum, can solve the problem of hidden supercell translational symmetry

Active Publication Date: 2020-04-03
INST OF APPLIED PHYSICS & COMPUTATIONAL MATHEMATICS
View PDF14 Cites 1 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, the phonon spectrum of the supercell hides the translational symmetry in the supercell

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • Analytical calculation method and device for phonon spectrum of primitive cell of alloy material
  • Analytical calculation method and device for phonon spectrum of primitive cell of alloy material
  • Analytical calculation method and device for phonon spectrum of primitive cell of alloy material

Examples

Experimental program
Comparison scheme
Effect test

Embodiment Construction

[0068] Reference will now be made in detail to the exemplary embodiments, examples of which are illustrated in the accompanying drawings. When the following description refers to the accompanying drawings, the same numerals in different drawings refer to the same or similar elements unless otherwise indicated. The implementations described in the following exemplary examples do not represent all implementations consistent with the present invention. Rather, they are merely examples of apparatuses and methods consistent with aspects of the invention as recited in the appended claims.

[0069] In order to solve the above technical problems, an embodiment of the present invention provides an analytical calculation method of the phonon spectrum of the alloy material cell, which can be used to analyze the complex phonon spectrum of the alloy material supercell, thereby obtaining the acoustic spectrum of the alloy material cell. The sub-spectrum structure and features, and the exec...

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

No PUM Login to View More

Abstract

The invention relates to an analytical calculation method and device for the phonon spectrum of a primitive cell of an alloy material. The method comprises the following steps of acquiring a phonon polarization vector of the phonon spectrum of a supercell of the alloy material; determining a projection operator of a Brillouin region of the supercell according to the phonon polarization vector; acquiring the phonon spectrum weight of the supercell according to the projection operator of the Brillouin region of the supercell; and obtaining the phonon spectrum of the primitive cell of the alloy material according to the phonon spectrum weight. According to the technical scheme, the real and accurate phonon spectrum of the initial primitive cell of the alloy material can be derived based on the phonon spectrum of the supercell of the alloy material, and a cheap technical means is provided for the research and regulation of complex alloy materials.

Description

technical field [0001] The invention relates to the field of physical technology, in particular to an analytical calculation method and device for the phonon spectrum of an alloy material cell. Background technique [0002] At present, phonon dispersion has a wide range of applications in condensed matter physics, especially in the study of heat transport, stability of atomic structure and thermal properties of crystals. Many thermal properties of alloy materials are closely related to their phonon spectra. Accurate thermal simulations require correspondingly accurate phonon spectra. However, random element replacement, atomic vacancy defect generation, surface reconstruction and introduction of isotropic disorder in alloy materials will lead to the destruction of the translational symmetry of the system, coupled with the periodic boundary conditions in the simulation calculation However, this requires us to use the supercell structure of alloy materials to carry out relat...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
Patent Type & Authority Applications(China)
IPC IPC(8): G01N21/62
CPCG01N21/62
Inventor 张平李淑静周梅
Owner INST OF APPLIED PHYSICS & COMPUTATIONAL MATHEMATICS