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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations
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Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations

机译：核应用的材料选择通过全面的第一原理计算的广交学能量

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摘要

We investigated formation and binding energies of di-vacancy in 51 type pure metals with bcc, fcc, and hcp structures to understand the clustering and dissolution of vacancies in metals by means of a comprehensive first-principles study. First, mono-and di-vacancy formation energies as the first (1nn) and second (2nn) nearest neighbor were compared using three typical functionals. Comparing with other Groups, the formation energies of mono-and di-vacancy reach the maximum in Group VI metals whose d-band is half filled. The interaction between two vacancies is attractive in most metals and the energy difference between the 1nn and 2nn configurations is obvious. We predicted the relationships of divacancy formation energy with melting temperature and cohesive energy and discussed vacancy clustering and void formation in metals by the binding energy and dissolution energy of vacancies and their clusters. The present work provides the fundamental data of di-vacancy in metals and a theoretical guideline for nuclear materials selection and design. (C) 2020 Elsevier B.V. All rights reserved.
机译：我们通过BCC，FCC和HCP结构研究了51型纯金属中的层次空位的形成和结合能量，以通过综合的第一原理研究了解金属空位的聚类和溶解。使用三个典型功能比较第一，单声道和距离空位形成能量，作为第一（1NN）和第二（2NN）最近的邻居。与其他组相比，单声道和距离空位的形成能量达到VI金属组的最大值，其D频带为半填充。两个空位之间的相互作用在大多数金属中具有吸引力，并且1NN和2NN配置之间的能量差是显而易见的。我们预测了扩义形成能量与熔化温度和粘性能量的关系，并通过缺点和群集的结合能量和溶解能讨论了金属空位聚类和空隙形成。本作本作提供了金属的差距和核材料选择和设计的理论准则的基本数据。 （c）2020 Elsevier B.v.保留所有权利。

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