Energetic stability of small defect clusters in α-zirconium by first-principles calculation

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2025-06-18 DOI:10.1016/j.matlet.2025.138958

Wenlong Liu , Chen Zhang , Yizhuo Zhang , Zhipeng Sun , Yaolin Zhao , Chenyang Lu , Tan Shi , Fanqiang Meng , Yuanming Li

引用次数: 0

Abstract

This study employed first-principles calculations to investigate the stability of small defect clusters in pure zirconium. By analyzing the formation and binding energies of various cluster configurations, we identified the most stable structures for different cluster sizes and their binding tendencies. Defect cluster energies from the BMD19 and ADP classical potentials were also calculated, and their comparison with DFT calculations was discussed. These results offer valuable insights into the understanding of the energetics of small defect clusters, which has a significant impact on the anisotropic nature of defect cluster diffusion and long-term defect evolution.

查看原文本刊更多论文

用第一性原理计算α-锆中小缺陷团簇的能量稳定性

本研究采用第一性原理计算来研究纯锆中小缺陷簇的稳定性。通过分析不同团簇构型的形成和结合能，确定了不同团簇尺寸下最稳定的结构及其结合趋势。计算了BMD19和ADP经典势的缺陷簇能，并与DFT计算结果进行了比较。这些结果为理解小缺陷团簇的能量学提供了有价值的见解，这对缺陷团簇扩散的各向异性和长期缺陷演化具有重要影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive