Theoretical Strength of Metals and Intermetallics from First Principles

Abstract:

The state of the art of ab-initio calculations of the theoretical strength (TS) of materials is summarized and a database of selected theoretical and experimental results presented. Differences between theoretical and experimental TS values are discussed by assessing the stability conditions.

• Periodical: Materials Science Forum (Volume 482)
• Pages: 33-38
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.482.33
• Online since: April 2005
• Authors: Mojmír Šob, Jaroslav Pokluda, Miroslav Černý, Pavel Šandera, V. Vitek
• Keywords: Ab Initio Calculation, Elastic Stability, Theoretical Strength

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[27] .

[23] .

[24] 0. 20 〈111〉.

[21] Al fcc 12. 0 11. 0.

[24] .

[25] 12. 1 11. 1 11. 0 13. 1 9. 2 8. 95 4. 89 〈100〉.

[21] 〈111〉.

[15] 〈111〉 [10, 11] 〈100〉.

[31] 〈100〉.

[5] 〈111〉.

[5] 〈110〉.

[5] 2. 27 bend.

[29] 3. 50 3. 40 1. 85 〈112〉.

[21] 〈112〉.

[21] 〈112〉.

[21] Cu fcc 29. 1 20. 9 20. 2.

[23] .

[24] .

[25] 32. 0 36. 0 33. 0 31. 0 29. 0 9. 4 〈100〉.

[7] 〈100〉.

[7] 〈001〉.

[9] 〈110〉.

[9] 〈111〉.

[9] 〈001〉.

[16] 1. 25 〈111〉.

[32] 2. 94 〈111〉.

[29] 1. 50 〈100〉.

[29] 1. 74 〈100〉.

[29] 1. 59 〈110〉.

[29] 1. 71 〈111〉.

[29] 5. 30 4. 00 2. 65 〈112〉.

[21] 〈112〉.

[21] 〈112〉.

[21] 0. 80 〈011〉.

[32] Ag fcc 20. 4 11. 4.

[23] .

[25] 3. 80 〈001〉.

[32] 1. 73 〈100〉.

[29] 0. 71 〈011〉.

[32] Nb bcc 31. 6 37. 6.

[24] .

[23] 13. 1 〈001〉.

[12] 7. 5 〈111〉.

[21] Ta bcc 42. 3 36. 4.

[23] .

[24] 7. 4 〈111〉.

[21] Fe bcc 26. 7.

[26] 12. 7 14. 2 27. 3 12. 6 〈001〉 [33, 13] 〈001〉.

[34] 〈111〉 [36 13] 〈001〉.

[14] 13. 1 〈111〉.

[32] 3. 56 〈111〉.

[32] Mo bcc 50. 4 42. 7.

[23] .

[24] 28. 8 〈001〉.

[12] 17. 8 20. 9 16. 4 15. 6 〈111〉.

[21] 〈111〉.

[21] 〈111〉.

[21] 〈111〉.

[21] V bcc 40. 2 33. 2.

[23] .

[24] 7. 3 〈111〉.

[21] Cr bcc 21. 0.

[26] 20. 5 〈111〉.

[21] W bcc 53. 1 57. 4 50. 6.

[27] .

[23] .

[24] 28. 9 40. 1 29. 5 54. 3 〈001〉.

[8] 〈111〉.

[8] 〈001〉.

[21] 〈110〉.

[8] 24. 7 〈110〉.

[35] 19. 2 18. 1 〈111〉.

[21] 〈111〉.

[21] Ni3Al L12 28. 1.

[37] 17. 5 28. 2 〈100〉.

[38] 〈111〉.

[38] NiAl B2 25. 6.

[37] 46. 0 25. 0 〈001〉.

[39] 〈111〉.

[9] .