CAREER: Developing Quantum Algorithms for High-Entropy Alloy Discovery

职业:开发用于高熵合金发现的量子算法

基本信息

  • 批准号:
    2239216
  • 负责人:
  • 金额:
    $ 53.74万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2023
  • 资助国家:
    美国
  • 起止时间:
    2023-01-01 至 2027-12-31
  • 项目状态:
    未结题

项目摘要

NONTECHNICAL SUMMARYThis CAREER award supports theoretical and computational research that adopts quantum computers in the noisy intermediate-scale quantum era to discover novel alloys known as high-entropy alloys (HEAs), which refer to alloys consisting of multiple elements with the same or nearly the same concentration. A typical HEA adopts a single-phase solid solution structure, where atoms of the constituent elements are located at random sites of a fixed crystal lattice. HEAs made of certain combinations of elements possess unique properties, such as balanced ductility and strength, that are absent in the conventional alloys, where the content of one element dominates the overall concentration. Discovering HEAs is a complex combinatorial problem, where an optimal selection of elements and their corresponding molar ratios significantly affect the resulting materials' properties. This project tackles this problem to search for the "Materials Genome" of HEAs via developing quantum algorithms and implementing them on near-term quantum computers.This award also supports the PI’s educational and outreach activities that aim to prepare for upcoming revolutions in artificial intelligence and quantum computing. The PI will (i) train quantum workforce by providing an integrated training platform through existing Quantum Collaborative at Arizona State University (ASU) for practitioners and a diversified student body through education and research opportunities, course and thesis projects, and summer internships, (ii) train graduate students and mentor underrepresented high school students based upon the existing outreach programs such as the "Science and Engineering Experience" program at ASU, (iii) organize symposia in the annual meetings of main research societies such as the American Physical Society, (iv) organize a special journal issue to collect contributions reporting the frontier of HEA research, and (v) participate in various activities organized by the U.S.-Africa Initiative in Electronic Structure to enhance collaborations between African and U.S. physicists.TECHNICAL SUMMARYThis CAREER award supports theoretical and computational research with an aim to elucidate the underlying physics and mechanisms associated with the materials discovery of high entropy alloys (HEAs). The PI will (i) develop quantum encoding algorithms to convert classical HEA data to quantum data, which will facilitate subsequent quantum search, learning, and exploring and help understand the effects of constituent elements and concentrations of HEAs on the entropy-stabilized phases, (ii) develop quantum search algorithms that use the encoded quantum states as inputs to achieve reduced time complexity in searching a HEA database comparing with classical search, (iii) perform quantum machine learning computations to determine the phase selection of HEAs and achieve a prediction accuracy level that is comparable to classical machine learning models, and (iv) develop quantum walk algorithms to explore the high-dimensional compositional space to achieve rapid explorations of structure-property relationships to discover new HEAs. This award also supports the PI’s educational and outreach activities that aim to prepare for upcoming revolutions in artificial intelligence and quantum computing. The PI will (i) train quantum workforce by providing an integrated training platform through existing Quantum Collaborative at Arizona State University (ASU) for practitioners and a diversified student body through education and research opportunities, course and thesis projects, and summer internships, (ii) train graduate students and mentor underrepresented high school students based upon the existing outreach programs such as the "Science and Engineering Experience" program at ASU, (iii) organize symposia in the annual meetings of main research societies such as the American Physical Society, (iv) organize a special journal issue to collect contributions reporting the frontier of HEA research, and (v) participate in various activities organized by the U.S.-Africa Initiative in Electronic Structure to enhance collaborations between African and U.S. physicists.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
非技术总结这个职业奖支持理论和计算研究,在嘈杂的中等尺度量子时代采用量子计算机来发现称为高熵合金(HEAs)的新型合金,它是指由相同或几乎相同浓度的多种元素组成的合金。典型的HEA采用单相固溶体结构,其中组成元素的原子位于固定晶格的随机位点。由某些元素组合制成的HEAs具有独特的性质,例如平衡的延展性和强度,这在常规合金中是不存在的,其中一种元素的含量主导总体浓度。发现HEAs是一个复杂的组合问题,其中元素的最佳选择及其相应的摩尔比显著影响所得材料的性质。该项目旨在通过开发量子算法并在近期量子计算机上实现来解决这一问题,以寻找HEA的“材料基因组”。该奖项还支持PI的教育和推广活动,旨在为即将到来的人工智能和量子计算革命做准备。PI将(i)通过亚利桑那州立大学(ASU)现有的量子协作为从业者和多元化的学生团体提供综合培训平台,通过教育和研究机会,课程和论文项目以及暑期实习,(ii)根据现有的外联方案,如“科学和工程经验”计划在亚利桑那州立大学,(iii)在主要研究学会,如美国物理学会的年会上组织研讨会,(iv)组织一个特殊的期刊问题,以收集报告HEA研究前沿的贡献,以及(v)参加由美国组织的各种活动-非洲电子结构倡议,以加强非洲和美国物理学家之间的合作。技术总结该职业奖支持理论和计算研究,旨在阐明与高熵合金(HEAs)材料发现相关的基本物理和机制。主要研究者将(i)开发量子编码算法,将经典HEA数据转换为量子数据,这将有助于随后的量子搜索、学习和探索,并有助于理解HEA的组成元素和浓度对熵稳定相的影响,(二)开发量子搜索算法,其使用编码的量子态作为输入,以实现与以下相比在搜索HEA数据库时降低的时间复杂度:经典搜索,(iii)执行量子机器学习计算以确定HEA的相位选择并实现与经典机器学习模型相当的预测准确度水平,以及(iv)开发量子行走算法以探索高维组成空间以实现结构-性质关系的快速探索以发现新的HEA。该奖项还支持PI的教育和推广活动,旨在为即将到来的人工智能和量子计算革命做准备。PI将(i)通过亚利桑那州立大学(ASU)现有的量子协作为从业者和多元化的学生团体提供综合培训平台,通过教育和研究机会,课程和论文项目以及暑期实习,(ii)根据现有的外联方案,如“科学和工程经验”计划在亚利桑那州立大学,(iii)在主要研究学会,如美国物理学会的年会上组织研讨会,(iv)组织一个特殊的期刊问题,以收集报告HEA研究前沿的贡献,以及(v)参加由美国组织的各种活动-非洲电子结构倡议,以加强非洲和美国物理学家之间的合作。该奖项反映了NSF的法定使命,并已被认为是值得通过使用基金会的知识价值和更广泛的影响审查标准进行评估的支持。

项目成果

期刊论文数量(2)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Chemical short-range order in complex concentrated alloys
  • DOI:
    10.1557/s43577-023-00575-8
  • 发表时间:
    2023-07
  • 期刊:
  • 影响因子:
    5
  • 作者:
    Wei Chen;Lin Li;Qiang Zhu;Houlong Zhuang
  • 通讯作者:
    Wei Chen;Lin Li;Qiang Zhu;Houlong Zhuang
Quantum machine-learning phase prediction of high-entropy alloys
  • DOI:
    10.1016/j.mattod.2023.02.014
  • 发表时间:
    2023-03
  • 期刊:
  • 影响因子:
    24.2
  • 作者:
    P. Brown;H. Zhuang
  • 通讯作者:
    P. Brown;H. Zhuang
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Houlong Zhuang其他文献

Correction to: Quantum Materials for Energy-Efficient Computing
  • DOI:
    10.1007/s11837-020-04431-x
  • 发表时间:
    2020-10-13
  • 期刊:
  • 影响因子:
    2.300
  • 作者:
    Sugata Chowdhury;Houlong Zhuang;Shawn Coleman;Srikanth Patala;Jacob Bair
  • 通讯作者:
    Jacob Bair
Quantum Materials for Energy-Efficient Computing
  • DOI:
    10.1007/s11837-020-04293-3
  • 发表时间:
    2020-08-09
  • 期刊:
  • 影响因子:
    2.300
  • 作者:
    Sugata Chowdhury;Houlong Zhuang;Shawn Coleman;Srikanth Patala;Jacob Bair
  • 通讯作者:
    Jacob Bair
A Phenomenological Model for Interstitial Hydrogen Absorption in Niobium
  • DOI:
    10.1007/s11837-024-06516-3
  • 发表时间:
    2024-04-23
  • 期刊:
  • 影响因子:
    2.300
  • 作者:
    Arvind Ramachandran;Houlong Zhuang;Klaus S. Lackner
  • 通讯作者:
    Klaus S. Lackner
Multi-principal element materials: Structure, property, and processing
多主元材料:结构、性能和加工
  • DOI:
    10.1063/5.0191748
  • 发表时间:
    2024
  • 期刊:
  • 影响因子:
    3.2
  • 作者:
    Houlong Zhuang;Zhenzhen Yu;Lin Li;Yun;L. Béland
  • 通讯作者:
    L. Béland

Houlong Zhuang的其他文献

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