# Published Data

### These pages provide an access point to data contained in CCFE published journal papers. By selecting a paper, and then a specific figure or table, you can request the related underlying data if it is available for release.

### Publication Figures

Publication Date:

2017-03-03

First Author:

M. Yu. Lavrentiev

Title:

Chromium-vacancy clusters in dilute bcc Fe-Cr alloys: an ab initio study

Paper Identifier:

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Figure Reference | Title | Description | Number of Figure Data Items | Identifier | Download Figure Details | ||
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Figure 1e | Figure 1. Configurations containing two (NN (a) and 2NN (b)), three (c) and four (d,e) vacancies investigated by ab initio calculations. Fe atoms are shown as light brown spheres, vacancies as grey spheres. | 0 | CF/17/26 | Download | |||

Figure 1a | Figure 1a | Figure 1. Configurations containing two (NN (a) and 2NN (b)), three (c) and four (d,e) vacancies investigated by ab initio calculations. Fe atoms are shown as light brown spheres, vacancies as grey spheres. | 0 | CF/17/27 | Download | ||

Figure 1b | Figure 1. Configurations containing two (NN (a) and 2NN (b)), three (c) and four (d,e) vacancies investigated by ab initio calculations. Fe atoms are shown as light brown spheres, vacancies as grey spheres. | 0 | CF/17/28 | Download | |||

Figure 1c | 0 | CF/17/29 | Download | ||||

Figure 1d | 0 | CF/17/30 | Download | ||||

Figure 2 | Figure 2. Magnetic moments (?B) of Fe atoms in the vicinity of a four vacancy cluster adopting a “square” configuration. | 0 | CF/17/31 | Download | |||

Figure 3 | Figure 3. Binding energy Eb of vacancy-chromium clusters as a function of the number of Cr atoms in the first coordination shell around a vacancy (in eV). | 0 | CF/17/32 | Download | |||

Figure 4a | Figure 4. Configurations with the highest binding energy, containing from 1 to 4 Cr atoms (green spheres) around a vacancy (grey sphere). | 0 | CF/17/33 | Download | |||

Figure 4b | Figure 4. Configurations with the highest binding energy, containing from 1 to 4 Cr atoms (green spheres) around a vacancy (grey sphere). | 0 | CF/17/34 | Download | |||

Figure 4c | Figure 4. Configurations with the highest binding energy, containing from 1 to 4 Cr atoms (green spheres) around a vacancy (grey sphere). | 0 | CF/17/35 | Download | |||

Figure 4d | 0 | CF/17/36 | Download | ||||

Figure 5 | Figure 5. Plot illustrating agreement between DFT binding energy data on single vacancy-Cr clusters and a linear fit with respect to the number of the nearest, third and fifth nearest Cr-Cr neighbours. | 0 | CF/17/37 | Download | |||

Figure 6 | Figure 6. Average value of magnetic moment of Cr atoms (?B) around a single vacancy as a function of the binding energy of the cluster (eV). The straight line is a linear fit . | 0 | CF/17/38 | Download | |||

Figure 7a | Figure 7. Configurations containing two vacancies in the nearest (a-c) or second (d-e) nearest neighbour position also containing a single Cr atom. | 0 | CF/17/39 | Download | |||

Figure 7b | Figure 7. Configurations containing two vacancies in the nearest (a-c) or second (d-e) nearest neighbour position also containing a single Cr atom. | 0 | CF/17/40 | Download | |||

Figure 7c | Figure 7. Configurations containing two vacancies in the nearest (a-c) or second (d-e) nearest neighbour position also containing a single Cr atom. | 0 | CF/17/41 | Download | |||

Figure 7d | 0 | CF/17/42 | Download | ||||

Figure 7e | 0 | CF/17/43 | Download | ||||

Figure 8a | Figure 8. Lowest (a, c) and highest (b, d) energy configurations containing two vacancies and two Cr atoms. Vacancies are either in the nearest (a, b), or second nearest (c,d) neighbour position with respect to each other. | 0 | CF/17/44 | Download | |||

Figure 8b | Figure 8. Lowest (a, c) and highest (b, d) energy configurations containing two vacancies and two Cr atoms. Vacancies are either in the nearest (a, b), or second nearest (c,d) neighbour position with respect to each other. | 0 | CF/17/45 | Download | |||

Figure 8c | Figure 8. Lowest (a, c) and highest (b, d) energy configurations containing two vacancies and two Cr atoms. Vacancies are either in the nearest (a, b), or second nearest (c,d) neighbour position with respect to each other. | 0 | CF/17/46 | Download | |||

Figure 8d | 0 | CF/17/47 | Download | ||||

Figure 9 | Figure 9. Average magnetic moment of a Cr atom (?B) in the vicinity of two vacancies as a function of the binding energy of the cluster (eV). | 0 | CF/17/48 | Download | |||

Table 1 | Table 1. Binding energies of clusters of 2, 3, and 4 vacancies (eV) obtained in the present study and compared with calculations performed by others. Values in parentheses obtained in this work are calculated using larger simulation boxes containing 5×5×5 unit cells. In the paper by Masuda [11], the values in parentheses were obtained for unrelaxed atomic configurations. | 0 | CF/17/49 | Download | |||

Table 2 | Table 2. Binding energies for vacancy-Cr pairs (eV) as functions of separation. | 0 | CF/17/50 | Download | |||

Formula 5 | It is possible to approximate the binding energy of a single vacancy cluster containing from 1 to 8 Cr atoms by the following analytical linear expression (5) where N(2NN), N(3NN), N(5NN) are the numbers of the second, third and fifth nearest Cr-Cr neighbours in a configuration, respectively. | 0 | CF/17/51 | Download | |||

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