Casting high-chromium alloy modeling method based on molecular dynamics

A molecular dynamics and high-chromium alloy technology, which is applied in the modeling field of high-chromium alloy based on molecular dynamics method, can solve the problems such as the vacancy of the theoretical model of new high-chromium alloy performance.

Inactive Publication Date: 2016-07-20
DALIAN UNIV OF TECH
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Problems solved by technology

[0004] The purpose of the present invention is to solve the problem of lack of a theoretical model for the study of the properties of the new high-chromium alloy itself and the mechanism during pro

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  • Casting high-chromium alloy modeling method based on molecular dynamics
  • Casting high-chromium alloy modeling method based on molecular dynamics
  • Casting high-chromium alloy modeling method based on molecular dynamics

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[0017] specific implementation plan

[0018] The specific implementation of the present invention will be described in detail below in conjunction with the technical scheme and accompanying drawings.

[0019] figure 1 It is a flow chart of the method for establishing a cast high-chromium alloy model in the present invention. First, obtain the characteristic parameters of the cast high-chromium alloy model: the type of element, the volume fraction of various elements, the mass fraction, the solidification temperature of each element, and the distance between particles and grains. size and grain distribution. Wherein, the element types include molybdenum (Mo), copper (Cu), nickel (Ni), iron (Fe), manganese (Mn), chromium (Cr), vanadium (V), silicon (Si), and sulfur (S). During the molecular dynamics simulation, the workpiece and tool models are arranged according to the rules of atomic composition.

[0020] In step 2 and step 3, since there are different forms of microstructu...

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Abstract

The invention relates to a casting high-chromium alloy modeling method based on molecular dynamics and belongs to the field of alloy material structural design. According to the modeling method, modeling of a composition structure of casting high-chromium alloy is conducted through molecular dynamic modeling software, firstly, characteristic parameters of the casting high-chromium alloy, an atomic model of a construction body-centered cubic crystal structure and an atomic model of a construction face-centered cubic crystal structure are obtained; then, by means of a substitution program, existing atoms in the models are substituted with the chromium atoms; the content of the substitution element is judged, and if the content requirement is not met, substitution continues till the chromium element meets the requirement in the alloy; finally, by means of the Voronoi algorithm, the constructed models are optimized till the content requirement of all elements in the alloy is met. The modeling method can accurately reflect microstructure components and the structure of the alloy, and has practical significance to property and machining method research of alloy.

Description

technical field [0001] The invention belongs to the field of alloy material structure design and relates to a modeling method of high chromium alloy based on molecular dynamics method. Background technique [0002] With the rapid development of aerospace, equipment manufacturing, nuclear engineering, etc., the performance requirements of materials are getting higher and higher. Alloy materials have higher strength and hardness, especially high temperature resistance, wear resistance and corrosion resistance. Metals have considerable advantages, and alloy materials can change the ratio of materials and production conditions according to requirements to obtain alloys with different properties, so more and more alloy materials are used in high-precision products. High chromium alloy material is a common material for the thrust bearing bush of nuclear main pump. The thrust bearing bush of nuclear main pump is affected by erosion and corrosion for a long time, so it has high requ...

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Application Information

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IPC IPC(8): B22D21/02
CPCB22D21/022
Inventor 郭晓光李洋翟昌恒康仁科金洙吉
Owner DALIAN UNIV OF TECH
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