| 000 | 01680nam a2200265Ia 4500 | ||
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| 003 | MX-MdCICY | ||
| 005 | 20250625153853.0 | ||
| 040 | _cCICY | ||
| 090 | _aB-12435 | ||
| 245 | 1 | 0 | _aCalculated surface segregation in transition metal alloys |
| 490 | 0 | _vComputational Materials Science, 15(2), p.119-143, 1999 | |
| 520 | 3 | _aWe outline a combination of numerical techniques which recently has been used to calculate heats of solution, surface energies and segregation energies for a large number of metals and alloys. The basic ingredients are density functional theory, a Green's function approach to the one-electron problem formulated within a linear u_n-tin orbitals basis, the coherent potential approximation corrected for charge transfer e.ects by the screened impurity model, and the atomic sphere approximation corrected for the higher multipoles of the charge density. We discuss the accuracy of the combined numerical technique and present results for the surface segregation of single impurities, the stability of pseudomorphically grown overlayers on Ni, and segregation pro®les in Rh75Pt25. | |
| 650 | 1 | 4 | _aLMTO±GF±CPA METHOD |
| 650 | 1 | 4 | _aCONNOLLY±WILLIAMS METHOD |
| 650 | 1 | 4 | _aGENERALIZED PERTURBATION METHOD |
| 650 | 1 | 4 | _aSURFACE SEGREGATION ENERGIES |
| 650 | 1 | 4 | _aCONCENTRATION PROFILES |
| 650 | 1 | 4 | _aTRANSITION METAL ALLOYS |
| 650 | 1 | 4 | _aRH±PT ALLOYS |
| 700 | 1 | 2 | _aRuban, A.V. |
| 700 | 1 | 2 | _aSkriver, H.L. |
| 856 | 4 | 0 |
_uhttps://drive.google.com/file/d/1rKNg6_1bgvS6rbW-rb-ISxy2S_31VlxN/view?usp=drivesdk _zPara ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
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