亲爱的研友该休息了!由于当前在线用户较少,发布求助请尽量完整地填写文献信息,科研通机器人24小时在线,伴您度过漫漫科研夜!身体可是革命的本钱,早点休息,好梦!

Influence of chemistry and structure on interfacial segregation in NbMoTaW with high-throughput atomistic simulations

晶界 化学物理 材料科学 化学 结晶学 微观结构
作者
Ian Geiger,Jian Luo,Enrique J. Lavernia,Penghui Cao,Diran Apelian,Timothy J. Rupert
出处
期刊:Journal of Applied Physics [American Institute of Physics]
卷期号:132 (23): 235301-235301
标识
DOI:10.1063/5.0130402
摘要

Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is considered a defining feature, a challenge arises in predicting local chemical ordering, particularly in grain boundary regions with an enhanced structural disorder. In this study, we use atomistic simulations of a large group of bicrystal models to sample a wide variety of interfacial sites (grain boundary) in NbMoTaW and explore emergent trends in interfacial segregation and the underlying structural and chemical driving factors. Sampling hundreds of bicrystals along the [001] symmetric tilt axis and analyzing more than one hundred and thirty thousand grain boundary sites with a variety of local atomic environments, we uncover segregation trends in NbMoTaW. While Nb is the dominant segregant, more notable are the segregation patterns that deviate from expected behavior and mark situations where local structural and chemical driving forces lead to interesting segregation events. For example, incomplete depletion of Ta in low-angle boundaries results from chemical pinning due to favorable local compositional environments associated with chemical short-range ordering. Finally, machine learning models capturing and comparing the structural and chemical features of interfacial sites are developed to weigh their relative importance and contributions to segregation tendency, revealing a significant increase in predictive capability when including local chemical information. Overall, this work, highlighting the complex interplay between the local grain boundary structure and chemical short-range ordering, suggests tunable segregation and chemical ordering by tailoring grain boundary structure in multi-principal element alloys.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
CodeCraft应助Benhnhk21采纳,获得30
3秒前
32秒前
Benhnhk21发布了新的文献求助30
38秒前
科研通AI2S应助科研通管家采纳,获得10
1分钟前
村口的帅老头完成签到 ,获得积分0
2分钟前
2分钟前
gincle完成签到 ,获得积分10
2分钟前
2分钟前
andrele发布了新的文献求助10
2分钟前
2分钟前
2分钟前
积极的台灯完成签到,获得积分10
3分钟前
紫荆完成签到,获得积分10
3分钟前
Johnson完成签到 ,获得积分10
3分钟前
李健应助科研通管家采纳,获得10
3分钟前
Benhnhk21发布了新的文献求助10
3分钟前
wanci应助淡然绝山采纳,获得10
3分钟前
4分钟前
wkjfh应助YaoQi采纳,获得10
5分钟前
dyuguo3完成签到 ,获得积分10
5分钟前
某某某发布了新的文献求助10
5分钟前
5分钟前
淡然绝山发布了新的文献求助10
5分钟前
Benhnhk21完成签到,获得积分10
5分钟前
JamesPei应助andrele采纳,获得10
5分钟前
完美世界应助xiongdi521采纳,获得10
6分钟前
6分钟前
6分钟前
xiongdi521发布了新的文献求助10
6分钟前
6分钟前
xiao涂完成签到,获得积分10
7分钟前
7分钟前
闫雪发布了新的文献求助10
7分钟前
打打应助闫雪采纳,获得10
7分钟前
吗喽完成签到,获得积分10
7分钟前
某某某完成签到,获得积分10
7分钟前
7分钟前
爱吃橙子完成签到 ,获得积分10
7分钟前
丰富莹芝发布了新的文献求助10
8分钟前
思源应助丰富莹芝采纳,获得10
8分钟前
高分求助中
The Mother of All Tableaux: Order, Equivalence, and Geometry in the Large-scale Structure of Optimality Theory 3000
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3990171
求助须知:如何正确求助?哪些是违规求助? 3532136
关于积分的说明 11256472
捐赠科研通 3271042
什么是DOI,文献DOI怎么找? 1805171
邀请新用户注册赠送积分活动 882302
科研通“疑难数据库(出版商)”最低求助积分说明 809234