文章信息/Info

Title:

Progress in Computational Simulation of Irradiation Damage in Refractory High-Entropy Alloys for Nulcear Applications

文章編號:

1674-3962(2025)01-0074-10

作者:

李靖; 張晨; 徐西強; 魏崢; hehu Adam Ibrahim; 張平; 蘇鉦雄; 施坦; 盧晨陽

西安交通大學核科學與技術學院,西安710049

Author(s):

LI Jing;  ZHANG Chen;  XU Xiqiang;  WEI Zheng;  ZHANG Yizhuo;  SHEHU Adam Ibrahim;  ZHANG Ping;  SU Zhengxiong;  SHI Tan;  LU Chenyang

Department of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049, China

關鍵詞:

難熔高熵合金; 輻照損傷; 缺陷行為; 第一性原理計算; 分子動力學

Keywords:

refractory high-entropy alloy;  irradiation damage;  defect behavior;  first�瞤rinciples calculations;  molecular dynamics

分類號:

TL341;TG139

DOI:

10.7502/j.issn.1674-3962.202410024

文獻標志碼:

A

摘要:

核能具有高能量密度、零碳排放、可持續性強以及穩定供電等優點，受到了世界各國的廣泛關注。然而，關鍵堆芯材料長時間暴露在高溫、高劑量的中子輻照環境下，不可避免地產生各種類型的輻照損傷缺陷，對材料的力學性能及服役壽命提出了嚴峻的挑戰。難熔高熵合金具有較高的熔點、良好的高溫力學性能以及抗輻照性能，在先進高溫核反應堆結構材料方面具有很大的應用潛力。由于難熔高熵合金的多樣性與合金中主元的復雜性，合金中輻照缺陷的基本熱力學與動力學性質為目前研究的主要方向，對理解合金抗輻照損傷機理至關重要。目前的研究主要采用第一性原理和分子動力學等原子尺度模擬計算方法，隨著研究的深入，在更高空間尺度和更長時間尺度的輻照損傷演化計算研究方面也取得了初步進展。圍繞近年來核用難熔高熵合金點缺陷與缺陷團簇能量性質、輻照缺陷的產生與分布、輻照缺陷的擴散與演化3個方面的模擬計算研究進展進行了總結，并在此基礎上對核用難熔高熵合金的下一步輻照損傷模擬研究作出展望。

Abstract:

Nuclear energy, with the advantages of high energy density, zero carbon emission, high sustainability and stable power supply, has received extensive attention from countries around the world. However, the key structural materials are exposed to long-term high-temperature and high neutron dose environment, which inevitably produces various types of irradiation damage defects, posing serious challenges to the mechanical properties and service life of the materials. Refractory high�瞖ntropy alloys, with high melting points, good high-temperature mechanical properties and improved irradiation resistance properties, have good potential for applications in the structural materials of advanced high-temperature nuclear reactors. Due to the diversity of the refractory high-entropy alloys and the complexity of the principal elements in the alloys, the basic thermodynamic and kinetic properties of irradiation defects are the main directions of the current simulation research, which is crucial to the understanding of the irradiation damage resistance mechanisms. The main simulation research methods include atomic simulation methods such as first-principles calculations and molecular dynamics simulations. In recent years, with the deepening of the research, the study of irradiation damage evolution at higher spatial scales and longer time scales has also made progress. In this paper, we summarize the research progress on the energy properties of point defects and defect clusters, the generation and distribution of irradiation defects, and the diffusion and evolution of irradiation defects in refractory high-entropy alloys studied for nuclear applications. Based on the current research progress, we discuss future research directions for the computational simulation of irradiation damage in refractory high-entropy alloys.