First-principles core energies of isolated basal and prism screw dislocations in magnesium

Yang Dan; Dallas R. Trinkle

doi:10.1080/21663831.2022.2051763

Chinese

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First-principles core energies of isolated basal and prism screw dislocations in magnesium

Original Reports | 更新时间：2026-08-19

- First-principles core energies of isolated basal and prism screw dislocations in magnesium
- First-principles core energies of isolated basal and prism screw dislocations in magnesium
- 材料研究快报（英文） 2022年10卷第6期页码：360-368
- 作者机构：
  
  Department of Materials Science and Engineering University of Illinois at Urbana-Champaign Urbana
- 作者简介：
- 基金信息：
- DOI：10.1080/21663831.2022.2051763
  中图分类号：
- 网络首发：2022-03-22，
  
  纸质出版：2022
- 稿件说明：
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Yang Dan, Dallas R. Trinkle. First-principles core energies of isolated basal and prism screw dislocations in magnesium[J]. 材料研究快报（英文）, 2022,10(6):360-368.

Yang Dan, Dallas R. Trinkle. First-principles core energies of isolated basal and prism screw dislocations in magnesium[J]. Materials Research Letters, 2022, 10(6): 360-368.
Yang Dan, Dallas R. Trinkle. First-principles core energies of isolated basal and prism screw dislocations in magnesium[J]. 材料研究快报（英文）, 2022,10(6):360-368. DOI： 10.1080/21663831.2022.2051763.

Yang Dan, Dallas R. Trinkle. First-principles core energies of isolated basal and prism screw dislocations in magnesium[J]. Materials Research Letters, 2022, 10(6): 360-368. DOI： 10.1080/21663831.2022.2051763.

摘要

Abstract

We use first-principles energy density method (EDM) to calculate atomic energies for isolated ⟨𝑎⟩-type basal and prism screw dislocation cores in Mg and compute line energies and core energy differences. The atomic energy distribution in the dislocations reflect the slip in the cores and the elastic energy further afield. Line energies are computed by summing up atomic energies

from which core energies and energy differences are straightforward to determine. We compare our results with two different classical potentials.

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references

Das S. Large scale electronic structure studies on the energetics of dislocations in al-mg materials system and its connection to mesoscale models [dissertation]. Ann Arbor, MI: University of Michigan; 2019. (Open in a new window)Google Scholar

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相关机构

State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong University Xi’an People’s Republic of China

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Engineering Laboratory of Advanced Energy Materials Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo People’s Republic of China

University of Chinese Academy of Sciences

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