Using first-principles calculations to predict the mechanical properties of transmuting tungsten under first wall fusion power-plant conditions
Using first-principles calculations to predict the mechanical properties of transmuting tungsten under first wall fusion power-plant conditions
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用第一性原理计算预测了在第一壁聚变发电厂条件下变形钨的力学性能
DOI：
10.1088/1361-648x/ac08b8
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发表时间：
2021-06
期刊：
影响因子：
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通讯作者：
Yichen Qian;M. Gilbert;L. Dezerald;D. Cereceda
中科院分区：
文献类型：
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作者：
Yichen Qian;M. Gilbert;L. Dezerald;D. Cereceda
钨和钨合金被认为是未来聚变能装置中结构和功能材料的主要候选材料。钨的最吸引人的属性为磁性和惯性聚变能反应堆的设计是它的高熔点，高导热性，低溅射率和低长期处置放射性足迹。然而，尽管有这些相关的特征，钨也呈现出非常低的断裂韧性，主要与晶间失效和体塑性相关，这限制了其应用。在核聚变反应过程中，这些钨部件会发生显著的中子诱发嬗变，产生包括Re、Os和Ta在内的嬗变元素。允许计算缺陷和溶质能量学的密度泛函理论（DFT）计算对于更好地理解钨基材料在聚变能环境中的行为和演变至关重要。在这项研究中，我们提出了一种新的计算方法进行DFT计算的嬗变材料。特别是，我们预测的弹性和塑性力学性能（如体积模量，剪切模量，延性参数等）的各种W-X组合物时，纯钨暴露于EU-DEMO融合第一壁条件十年。
Tungsten and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield and low long-term disposal radioactive footprint. Yet, despite these relevant features, tungsten also presents a very low fracture toughness, mostly associated with inter-granular failure and bulk plasticity, that limits its applications. Significant neutron-induced transmutation happens in these tungsten components during nuclear fusion reactions, creating transmutant elements including Re, Os and Ta. Density functional theory (DFT) calculations that allow the calculation of defect and solute energetics are critical to better understand the behavior and evolution of tungsten-based materials in a fusion energy environment. In this study, we present a novel computational approach to perform DFT calculations on transmuting materials. In particular, we predict elastic and plastic mechanical properties (such as bulk modulus, shear modulus, ductility parameter, etc) on a variety of W–X compositions that result when pure tungsten is exposed to the EU-DEMO fusion first wall conditions for ten years.