CAREER: Ab Initio Calculations for Design of High Temperature Materials
职业:高温材料设计的从头计算
基本信息
- 批准号:0953984
- 负责人:
- 金额:$ 40.08万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2010
- 资助国家:美国
- 起止时间:2010-03-01 至 2016-02-29
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The research objective of this Faculty Early Career Development (CAREER) award is to systematically investigate high-temperature metallic systems through electronic structure calculations based on density functional theory. The specific goals of the present research program are: (i) to develop practical approaches to treating anharmonic effects on the thermodynamic and structural properties of materials designed to operate at high temperatures; (ii) to assist in the development, by a close collaborator of the PI, of high-temperature Resonant Ultrasound Spectroscopy to measure high temperature elastic constants. (iii) to systematically model the influence of configurational defects on the properties of intermetallic compounds, with special emphasis on their effects on structural stability, allowing the development of alloying guidelines to optimize high temperature properties; (iv) to develop a framework for the integration of multiple atomistic simulation tools for the automated prediction of material properties as well as to generate material property databases in the spirit of Integrated Computational Materials Engineering (ICME) approaches. This research program addresses problems that are essential for the further development of high temperature intermetallics and alloys. Through this work, a fundamental understanding of the underlying physical mechanisms that influence the high temperature thermo-mechanical properties of metals will be achieved. The proposed curriculum innovations will allow the scaling up of undergraduate research experiences. The PI will collaborate with the NSF-RET program to provide research experiences for secondary math and science teachers. Proposed undergraduate research activities (linked to the minority-focused, NSF-funded LSAMP IV program) as well as collaborations with Mexican institutions will broaden participation and enhance international perspective of undergraduate/graduate students. This CAREER award will also contribute to the formation of human resources by: training students in computational materials science; fostering students' communication skills through manuscript preparation and conference presentations; introducing the students to the scientific community by encouraging participation in scientific meetings.
该学院早期职业发展(CAREER)奖的研究目标是通过基于密度泛函理论的电子结构计算系统地研究高温金属系统。本研究计划的具体目标是:(i)开发实用的方法来处理设计在高温下运行的材料的热力学和结构特性的非谐效应;(ii)通过PI的密切合作者,协助开发高温共振超声光谱学,以测量高温弹性常数。(iii)系统地模拟结构缺陷对金属间化合物性能的影响,特别强调其对结构稳定性的影响,从而制定合金化指南以优化高温性能;(四)开发一个集成多个原子模拟工具的框架,用于自动预测材料性能,并生成材料性能数据库集成计算材料工程(ICME)。 该研究计划解决了高温金属间化合物和合金的进一步发展所必需的问题。通过这项工作,将实现对影响金属高温热机械性能的基本物理机制的基本理解。拟议的课程创新将允许扩大本科生的研究经验。PI将与NSF-RET计划合作,为中学数学和科学教师提供研究经验。拟议的本科生研究活动(与以少数民族为重点,NSF资助的LSAMP IV计划有关)以及与墨西哥机构的合作将扩大参与并增强本科生/研究生的国际视野。该CAREER奖还将通过以下方式促进人力资源的形成:培训学生学习计算材料科学;通过手稿准备和会议演示培养学生的沟通技能;通过鼓励参加科学会议将学生介绍给科学界。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Raymundo Arroyave其他文献
Open source software for materials and process modeling
- DOI:
10.1007/s11837-008-0057-4 - 发表时间:
2008-10-25 - 期刊:
- 影响因子:2.300
- 作者:
Adam C. Powell;Raymundo Arroyave - 通讯作者:
Raymundo Arroyave
Commentary: Recent Advances in Ab Initio Thermodynamics of Materials
- DOI:
10.1007/s11837-013-0744-7 - 发表时间:
2013-10-01 - 期刊:
- 影响因子:2.300
- 作者:
Raymundo Arroyave - 通讯作者:
Raymundo Arroyave
Phase-field model of silicon carbide growth during isothermal condition
等温条件下碳化硅生长的相场模型
- DOI:
- 发表时间:
2023 - 期刊:
- 影响因子:3.3
- 作者:
Elias J. Munoz;V. Attari;Marco C. Martinez;Matthew B. Dickerson;M. Radovic;Raymundo Arroyave - 通讯作者:
Raymundo Arroyave
Functionally graded NiTiHf high-temperature shape memory alloys using laser powder bed fusion: localized phase transformation control and multi-stage actuation
采用激光粉末床熔融技术的功能梯度 NiTiHf 高温形状记忆合金:局部相变控制和多级驱动
- DOI:
10.1016/j.actamat.2025.121175 - 发表时间:
2025-09-01 - 期刊:
- 影响因子:9.300
- 作者:
Abdelrahman Elsayed;Taresh Guleria;Haoyi Tian;Bibhu P. Sahu;Kadri C. Atli;Alaa Olleak;Alaa Elwany;Raymundo Arroyave;Dimitris Lagoudas;Ibrahim Karaman - 通讯作者:
Ibrahim Karaman
On the kinetics of electrodeposition in a magnesium metal anode
镁金属阳极电沉积动力学
- DOI:
- 发表时间:
2024 - 期刊:
- 影响因子:9.4
- 作者:
V. Attari;Sarbajit Banerjee;Raymundo Arroyave - 通讯作者:
Raymundo Arroyave
Raymundo Arroyave的其他文献
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{{ truncateString('Raymundo Arroyave', 18)}}的其他基金
DMREF: Optimizing Problem formulation for prinTable refractory alloys via Integrated MAterials and processing co-design (OPTIMA)
DMREF:通过集成材料和加工协同设计 (OPTIMA) 优化可打印耐火合金的问题表述
- 批准号:
2323611 - 财政年份:2024
- 资助金额:
$ 40.08万 - 项目类别:
Continuing Grant
DMREF: AI-Guided Accelerated Discovery of Multi-Principal Element Multi-Functional Alloys
DMREF:人工智能引导加速多主元多功能合金的发现
- 批准号:
2119103 - 财政年份:2021
- 资助金额:
$ 40.08万 - 项目类别:
Continuing Grant
CDS&E: Efficient Uncertainty Analysis in Multi-physics Phase Field Models of Microstructure Evolution
CDS
- 批准号:
2001333 - 财政年份:2021
- 资助金额:
$ 40.08万 - 项目类别:
Continuing Grant
Probing Microstructure-Martensitic Transformation Couplings in Metamagnetic Shape Memory Alloys
探测变磁形状记忆合金中的微观结构-马氏体相变耦合
- 批准号:
1905325 - 财政年份:2019
- 资助金额:
$ 40.08万 - 项目类别:
Standard Grant
S&AS: INT: Autonomous Experimentation Platform for Accelerating Manufacturing of Advanced Materials
S
- 批准号:
1849085 - 财政年份:2019
- 资助金额:
$ 40.08万 - 项目类别:
Standard Grant
Planning Grant: Engineering Research Center for Advanced Materials Manufacturing and Discovery for Extreme Environments (CAM2DE2)
规划资助:极端环境先进材料制造与发现工程研究中心(CAM2DE2)
- 批准号:
1840598 - 财政年份:2018
- 资助金额:
$ 40.08万 - 项目类别:
Standard Grant
DMREF: Accelerating the Development of High Temperature Shape Memory Alloys
DMREF:加速高温形状记忆合金的开发
- 批准号:
1534534 - 财政年份:2015
- 资助金额:
$ 40.08万 - 项目类别:
Standard Grant
NRT-DESE: Data-Enabled Discovery and Design of Energy Materials
NRT-DESE:基于数据的能源材料发现和设计
- 批准号:
1545403 - 财政年份:2015
- 资助金额:
$ 40.08万 - 项目类别:
Standard Grant
Collaborative Research: Computational Study of Low Volume Solder Interconnects for 3D Integrated Circuit Packaging
合作研究:3D 集成电路封装小体积焊料互连的计算研究
- 批准号:
1462255 - 财政年份:2015
- 资助金额:
$ 40.08万 - 项目类别:
Standard Grant
Linking Fundamental Structural and Physical Properties of the MAX Phases at Finite Temperatures through Synergetic Experimental and Computational Research
通过协同实验和计算研究将有限温度下 MAX 相的基本结构和物理特性联系起来
- 批准号:
1410983 - 财政年份:2014
- 资助金额:
$ 40.08万 - 项目类别:
Standard Grant
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