First-principles study of substitutional solute and carbon interactions in tungsten

作     者：Xiang-Shan Kong Chi Song Liang Chen Zhuo-Ming Xie Chang-Song Liu Jie Hou 

作者机构：Key Laboratory for Liquid-Solid Structural Evolution and Processing of MaterialsMinistry of EducationShandong UniversityJinan250061China Key Laboratory of Materials PhysicsInstitute of Solid State PhysicsChinese Academy of SciencesHefei230031China College of ScienceJinling Institute of TechnologyNanjing211169China Department of Mining and Materials EngineeringMcGill UniversityMontrealQCH3A 0C5Canada 

出 版 物：《Tungsten》 (钨科技（英文）)

年 卷 期：2022年第4卷第3期

页      面：231-238页

核心收录：

学科分类：08[工学] 0827[工学-核科学与技术] 082701[工学-核能科学与工程] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

基　　金：The authors would like to acknowledge the financial supports from the National Key R&D Program of China(Grant No.2019YFE03110200) the National Natural Science Foundation of China(Grant Nos.52071190,51771185) the project ZR2021YQ34 supported by Shandong Provincial Natural Science Foundation the Key Research and Development Program of Shandong Province(Grant No.2021ZLGX01). 

主　　题：Tungsten Carbon Transition metal solute Interactions First-principles calculations 

摘      要：Interstitial carbon and substitutional transition metal(TM)solutes are common impurities in tungsten and tungsten alloys.Yet,despite its important role in affecting mechanical and irradiation performances of tungsten,the interplay between these impurities remains largely unknown.In this work,we performed systematic first-principles simulations to study the interaction between carbon and TM solutes.By calculating related binding energies,we found that interplay between carbon and TM solutes is dominated by elastic interactions,with carbon generally showing attractions to TM solutes.Further,including vacancies in our calculation,we found that all solute-vacancy-carbon complexes are energetically stable with respect to associated point defects.Additional analysis shows that vacancy-carbon binding is generally weakened by TM solutes,while carbon also in turn reduces the binding energy between vacancy and TM solutes.Based on these binding energy results,we,respectively,evaluated the effect of solute and carbon on each other’s diffusion behaviors.We found that Cr and V slightly decrease the carbon diffusivity while other commonly seen TM solutes show little impacts on carbon diffusion,and we also expect carbon to slow down vacancy-mediated TM solute diffusion in tungsten.