博士研究生岗位通过原子模拟研究环形钢中的氢缺陷相互作用

本研究项目旨在了解在氢环境条件下，成分复杂的回收钢材中氢脆现象（HE）的原子尺度机制。通过应用密度泛函理论（DFT）及机器学习得到的原子间势场，研究人员将开展预测性模拟研究，以提升圆形钢材的耐氢性能，从而支持可持续能源发展。

Job description: At TU Delft, you will contribute to a transformative research initiative focused on enabling the transition to a hydrogen-based energy system. This position is within the project "Circularity as Opportunity: Engineering Hydrogen-Resistant Circular Steels (CIRHY)" which is a 6-year research and innovation project developing next-generation circular steels that can safely operate in hydrogen environments. By combining advanced experiments with multiscale modelling, CIRHY enables reliable, sustainable steels for future infrastructure and industry. The project was granted by the Dutch national funding agency NWO in 2025. Understanding hydrogen-material interactions at the atomic scale remains one of the most complex and urgent challenges in the transition to a hydrogen-based energy system. Since the first discovery of the phenomenon in 1875, several hypotheses have been proposed about the mechanistic origin of hydrogen embrittlement (HE). Atomistic modelling can play a crucial role in verifying, characterizing and quantifying the HE mechanisms, since hydrogen is challenging to detect experimentally. Machine learning potentials can overcome typical bottlenecks of empirical potentials for simulating dislocations, cracks and hydrogen diffusion near precipitates embedded in ferritic iron. While considerable progress has been made in simulating hydrogen behaviour in the presence of defects (e.g., grain boundaries) in iron, the effects of hydrogen in compositionally complex recycled steels remain poorly understood. Within this position, you will investigate the atomistic mechanisms underlying hydrogen embrittlement (HE) in circular steels, with a particular focus on the role of tramp elements at experimentally informed microstructural features. You will combine first-principles modelling and machine-learning approaches to develop predictive simulations of hydrogen behaviour in compositionally complex Fe alloys. Working closely with Tata Steel and an interdisciplinary academic team, your research will contribute to the development of more hydrogen-embrittlement-resistant circular steels. Your responsibilities: In this role, you will develop fundamental insights into the atomistic mechanisms governing hydrogen embrittlement in compositionally complex circular steels. As a PhD researcher, you will: Perform Density Functional Theory (DFT) calculations to model hydrogen-tramp element co-segregation at grain boundaries and phase boundaries Perform DFT to obtain atomistic insights into how tramp elements interact with dislocations and how hydrogen modifies these interactions Develop a DFT-accurate machine-learned interatomic potential (MLIP) for a multi-component Fe alloy system, enabling predictive molecular dynamics (MD) simulations capable of probing hydrogen diffusion and trapping at interfaces in the presence of tramp elements with near-DFT accuracy Collaborate closely with a broad team of researchers from the department MSE of TU Delft, University of Groningen, Eindhoven University of Technology, University of Twente, KU Leuven, and MPI for Sustainable Materials, as well as with the project's industrial partner, Tata Steel. Contribute to scientific publications, conference presentations and the dissemination of research findings within the M2i framework Your work environment You will be part of Team Dey within the Computational Materials Science section at TU Delft. This team focuses on atomistic simulations to investigate materials for sustainable energy, with proven expertise in hydrogen embrittlement, hydrogen storage and the behaviour of carbon-based materials such as graphene. Your project on the atomistic mechanisms of hydrogen embrittlement in circular steels aligns perfectly with the team's broader interest in metal–impurity interactions, interfacial phenomena and its commitment to computation-guided design for a sustainable future. You will collaborate closely with researchers from a broad consortium, including academic partners from the University of Groningen, Eindhoven University of Technology, University of Twente, KU Leuven and the MPI for Sustainable Materials, as well as the industrial partner Tata Steel. The project is embedded within the M2i framework. The Computational Materials Science section offers a collaborative and intellectually stimulating environment, where researchers work across disciplines and scales, with ample opportunities for scientific development and impact.

职位要求： 我们正在寻找一位具有自我驱动能力的研究人员，协助我们开发原子级研究成果与模拟工具，以推动抗氢循环钢的发展。您具备独立精神，同时又是优秀的团队成员，并愿意与其他研究人员及行业合作伙伴紧密合作。 此外，您需满足以下要求： 您拥有材料科学与工程、物理、化学或相关学科领域的硕士学位。 您在原子级与分子模拟技术方面拥有丰富的背景与实践经验，尤其是密度泛函理论（DFT）与分子动力学（MD）模拟方面。 您渴望学习新的技术，以开发用于分子动力学模拟的机器学习原子间势场。 您拥有良好的学术背景，这从您的硕士论文及相关课程学习中可见一斑。 您具备出色的英语书面及口头沟通能力。 在国际同行评审期刊上发表论文或参加学术会议的经验将视为额外优势，但并非必需条件。 加入这一独特的项目，您可以将自身的技术知识应用于与顶尖大学、研究机构及大型钢铁行业合作伙伴的合作研究。想象一下，您将有助于建立对设计抗氢脆钢材所需的基础认知，从而推动氢作为清洁能源载体的安全且广泛应用。您将助力实现更可持续的未来。 代尔夫特理工大学（代尔夫特大学） 在代尔夫特理工大学工作意味着为真正具有影响力的解决方案做出贡献。 经过180多年的发展，我们一直培养着能够在企业、政府机构或创业领域产生影响力的工程师。我们的校友将知识转化为应对当今与未来挑战的具体方案。这些挑战正在迅速变化。因此，我们每天都专注于能源、气候、数字化、人工智能（AI）和智能交通等主题。 我们的教学与研究直接契合社会当前及未来的需求。 在代尔夫特理工大学，我们的人员能够创造差异。凭借他们的知识与好奇心，教职员工提供高质量的教育服务，并开展超越校园范围的开创性研究。你将有机会主动出击、与他人合作，并成长为一名优秀的专业人士。在代尔夫特理工大学工作意味着加入一个由专业人士和学生组成的国际社区。我们共同创造知识、创新成果及解决方案，助力推动世界的进步。 机械工程系 从芯片到船舶，从机器到人类，从理念到解决方案。 出于深刻了解环境及其内在机制的需求，代尔夫特理工大学机械工程系的研究与教学致力于基础研究、设计、生产包括应用与产品改进、材料、工艺以及（机械）系统领域。 机械工程系是一个充满活力与创新力的学院，拥有高科技实验室设施并具有国际影响力。虽然规模较大，但具有多样性，因此通过整合不同学科领域，我们常常能够建立独特的合作关系。这体现在机械工程系的卓越且先进的教育体系中，该体系致力于培养负责任且具有社会责任感的工程师与科学家。 我们将自身的知识与见解转化为解决社会问题的方案，为构建可持续社会以及促进繁荣与福祉的发展作出贡献。正是这些目标让我们在开创性研究、推动教育发展以及（国际）合作方面携手共进。 点击此处进入机械工程系的网站。您想体验在本院工作吗？这些视频将向您介绍部分研究人员及其研究工作。

Conditions of employment: Doctoral candidates will be offered a 4-year period of employment in principle, but in the form of 2 employment contracts. An initial 1,5 year contract with an official go/no go progress assessment within 15 months. Followed by an additional contract for the remaining 2,5 years assuming everything goes well and performance requirements are met. Salary and benefits are in accordance with the Collective Labour Agreement for Dutch Universities, increasing from €3204 - €4051 gross per month, from the first year to the fourth year based on a fulltime contract (38 hours), plus 8% holiday allowance and an end-of-year bonus of 8.3%. As a PhD candidate you will be enrolled in the TU Delft Graduate School. The TU Delft Graduate School provides an inspiring research environment with an excellent team of supervisors, academic staff and a mentor. The Doctoral Education Programme is aimed at developing your transferable, discipline-related and research skills. The TU Delft offers a customisable compensation package, discounts on health insurance, and a monthly work costs contribution. Flexible work schedules can be arranged. Will you need to relocate to the Netherlands for this job? TU Delft is committed to make your move as smooth as possible! The HR unit, Coming to Delft Service , offers information on their website to help you prepare your relocation. In addition, Coming to Delft Service organises events to help you settle in the Netherlands, and expand your (social) network in Delft. A Dual Career Programme is available, to support your accompanying partner with their job search in the Netherlands.

申请程序： 请最迟于2026年10月30日通过申请按钮提交申请，并上传以下材料： 求职信，说明申请动机以及与本岗位相关的具体资历（最多1页）。 个人简历（CV）。 期刊／会议发表成果副本（如有）。 申请书可致[会员信息]。 在代尔夫特理工大学（TU Delft）攻读博士学位须具备一定水平的英语能力，以确保能够良好沟通和互动、参加英语授课的博士培养课程，并撰写科研论文和最终学位论文。具体要求请参阅研究生院入学要求。 请注意： 请在线提交申请。通过电子邮件和／或邮寄提交的申请不予处理。 为保障知识安全，代尔夫特理工大学在招聘人员时开展风险评估，目的之一是防止敏感知识与技术发生非预期转移。评估依据申请者本人提供的信息，例如动机信和个人简历（CV），在遴选的最后阶段进行。如评估结果不利，将通知申请者。风险评估中的个人数据处理依据GDPR规定的法律基础，即为公共利益执行公共任务。更多信息请见学校网站的知识安全页面。 请勿主动联系我们推销未经请求的服务。