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Simulation method of hydrogen absorption reaction of a traditional metal material

A technology of metal materials and simulation methods, applied in the field of hydrogen storage materials, can solve problems such as high cost and long time consumption, achieve the effect of reducing manpower and material resources expenditure and improving research and development efficiency

Inactive Publication Date: 2019-04-05
GRIMAT ENG INST CO LTD
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  • Abstract
  • Description
  • Claims
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Problems solved by technology

This research method is time consuming and expensive

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  • Simulation method of hydrogen absorption reaction of a traditional metal material
  • Simulation method of hydrogen absorption reaction of a traditional metal material
  • Simulation method of hydrogen absorption reaction of a traditional metal material

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Embodiment 1

[0025] Taking metal Hf as an example, the simulation method of its hydrogen absorption reaction includes the following steps:

[0026] 1. Calculate the lattice parameters and formation energy of metal materials. Using quantum mechanical first-principles calculations, we calculated the lattice parameters and formation energies of three different structures of metallic Hf. Structural diagram see figure 1 , which are body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal close-packed (HCP). Simulation results show that the lattice constant of HCP Lattice constant of FCC Lattice constant of BCC The simulation results are basically consistent with the experimental results, confirming the accuracy of the model and method. In addition, the calculation results of the formation energy show that the formation energy of the HCP structure is the lowest, which is the ground state. The formation energies of BCC and FCC structures are 0.18eV / atom and 0.07eV / atom higher ...

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Abstract

The invention discloses a simulation method of hydrogen absorption reaction of a traditional metal material. The simulation method comprises the following steps: (1) calculating lattice parameters andformation energy of a metal material; (2) determining the occupied positions of hydrogen atoms in the metal material by utilizing computational simulation or previous experimental results; (3) establishing metal supercell calculation models different in hydrogen concentration and obtaining a hydrogen absorption capacity curve, that is, the correlation curve about the hydrogen concentrations and the heat generated by a metal-hydrogen system; and (4) assessing the hydrogen absorption capacity of the metal material. By repeating the above steps, a hydrogen storage material having excellent performance can be effectively screened out. By adopting the method, the hydrogen absorption capacity of the metal material can be quickly and easily evaluated, and the method has an important practical application value.

Description

technical field [0001] The invention relates to a simulation method of a hydrogen absorption reaction of a traditional metal material, in particular to a method for evaluating and screening the hydrogen storage performance of a metal material, and belongs to the technical field of hydrogen storage materials. Background technique [0002] With the increasing environmental pollution and the aggravation of the energy crisis, the development and utilization of clean and renewable new energy has attracted widespread attention from all over the world. Fossil fuels such as natural gas and coal are currently the main energy sources, but their massive use breaks the balance of the carbon cycle in the biosphere. In order to reduce environmental pollution and promote the sustainable development of society, vigorously developing hydrogen-related nuclear energy and hydrogen energy have become two important ways to alleviate the world's energy crisis. [0003] Nuclear energy is known as ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/10
Inventor 肖伟王建伟程磊
Owner GRIMAT ENG INST CO LTD
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