2. Reference

if you pubish results obtained with CryDisGen, please cite the software in your publication:

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  1. Bian, W. Yuan, Y. Ding, Z. Shao, and G. Wang. Crystal Dislocaiotn Generator (CryDisGen): A versatile toolkit to create general dislocation structures in crystals. Computer Physics Communications, 2026, 327, 110287. https://doi.org/10.1016/j.cpc.2026.110287

2.1. Abstract

The construction of atomic model featuring realistic initial dislocation structures poses a critical challenge for molecular dynamics (MD) simulations. Most existing methods are limited to generating dislocation with simple geometrical morphologies, restricting the generalization of atomic simulations. In this study, we present a scientific software CryDisGen, a versatile and robust toolkit designed to create atomic models with arbitrary dislocation configurations. Based on the displacement field of dislocation derived from the classical Burgers model, CryDisGen can effectively handle dislocations of complex morphologies. The versatility and effectiveness of CryDisGen have been demonstrated through the successful construction of a variety of representative dislocation structures in face-centered cubic (FCC) and body-centered cubic (BCC) crystals. CryDisGen provides a powerful and flexible framework for generating dislocations in crystalline materials, facilitating the atomic modelling with realistic dislocation structures in MD simulations.

2.2. Author list

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Jianjun Bian

-Bachelor: Xi’an Jiaotong University

-Ph.D: Xi’an Jiaotong University

-Current position: Associate professor in the School of Science at Xi’an Universiyt of Architecture of Technology.

-Websites: Bian’s Google Scholar and Bian’s Research Gate

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Weike Yuan

-Bachelor: Xi’an Jiaotong University

-Ph.D: Xi’an Jiaotong University

-Current position: Assistant professor in the Department of Engineering Mechanics at Xi’an Jiaotong University.

-Websites: Yuan’s Google Scholar, and Yuan’s Research Gate

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Yue Ding

-Bachelor: Xi’an Jiaotong University

-Ph.D: Xi’an Jiaotong University

-Current position: Associate professor in the Department of Engineering Mechanics at Xi’an Jiaotong University.

-Websites: Ding’s Research Gate

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Zhushan Shao

-Current position: Dean and full professor of the School of Science at Xi’an Universiyt of Architecture of Technology.

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Gangfeng Wang

-Current position: Full professor in the Department of Engineering Mechanics at Xi’an Jiaotong University.

-Websites: Wang’s Google Scholar, and Wang’s Research Gate.

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