Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf

G. Verite; C. Domain; Chu-Chun Fu; P. Gasca; A. Legris; F. Willaime

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Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf

机译：六方密堆积金属中的自填隙缺陷：钛，锆和H低对称性的证据

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In addition to the eight conventional high-symmetry configurations for self-interstitials in the hexagonal close packed (hcp) structure, we show that four other configurations, obtained by breaking the symmetry of some of the original ones, may be low-energy local minima or saddle points. The first two, BC and C, consist of the basal crowdion and the crowdion buckled perpendicular to their axes in the pyramidal plane, respectively. The two others, PS and P2S, are obtained by rotating the c-axis split dumbbell in the prismatic plane of first and second type, respectively. Using first-principles density functional theory calculations we show that BC, C, and PS are within 0.4 eV of the lowest-energy conventional structure, BO, in Ti, Zr, and Hf. BC could even be the lowest-energy configuration in hcp-Zr and its symmetry and possible reorientation mechanisms are compatible with internal friction measurements at variance with the conventional structures. The PS and C configurations exhibit a helicoidal easy glide motion of the dumbbell-crowdion type in the c-axis direction. These configurations therefore constitute an important element to take into account when predicting the microstructural evolution of zirconium-based materials under irradiation.

机译：除了六边形密堆积（hcp）结构中用于自填隙的八种常规高对称性配置外，我们还显示出通过破坏某些原始对称性而获得的其他四种配置可能是低能局部最小值或鞍点。前两个，BC和C，分别由基底束带和垂直于锥体平面中的轴弯曲的束带组成。通过分别在第一类型和第二类型的棱镜平面中旋转c轴分割哑铃，可以获得另外两个PS和P2S。使用第一原理密度泛函理论计算，我们得出BC，C和PS处于Ti，Zr和Hf中最低能量的常规结构BO的0.4 eV之内。 BC甚至可能是hcp-Zr中最低的能量构型，其对称性和可能的重新定向机制与内部摩擦测量结果兼容，但与常规结构有所不同。 PS和C构型在c轴方向上呈现出哑铃型的螺旋状轻松滑行运动。因此，这些结构构成了预测锆基材料在辐照下的微观结构演变时要考虑的重要因素。

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来源
《Physical review》 |2013年第13期|134108.1-134108.6|共6页
作者
G. Verite; C. Domain; Chu-Chun Fu; P. Gasca; A. Legris; F. Willaime;
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CEA, DEN, Service de Recherches de Metallurgie Physique, F-91191 Gif-sur-Yvette, France;

Unite Materiaux et Transformations, UMET UMR 8207, CNRS & Universite Lille 1, F-59655 Villeneuve d'Ascq, France,EDF R&D, Departement MMC, Les Renardieres, F-77250 Moret-sur-Loing, France,Laboratoire commun EDF-CNRS Etude et Modelisation des Microstructures pour le Vieillissement des Materiaux (EM2VM), France;

CEA, DEN, Service de Recherches de Metallurgie Physique, F-91191 Gif-sur-Yvette, France;

Unite Materiaux et Transformations, UMET UMR 8207, CNRS & Universite Lille 1, F-59655 Villeneuve d'Ascq, France,Laboratoire commun EDF-CNRS Etude et Modelisation des Microstructures pour le Vieillissement des Materiaux (EM2VM), France;

Unite Materiaux et Transformations, UMET UMR 8207, CNRS & Universite Lille 1, F-59655 Villeneuve d'Ascq, France,Laboratoire commun EDF-CNRS Etude et Modelisation des Microstructures pour le Vieillissement des Materiaux (EM2VM), France;

CEA, DEN, Service de Recherches de Metallurgie Physique, F-91191 Gif-sur-Yvette, France;

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metals and alloys;

机译：金属和合金;

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Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf

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