Effects of carbon on Fe-grain-boundary cohesion: First-principles determination

Physical Review B - Condensed Matter and Materials Physics

Volumn 53, Issue 11, 1996, Pages 7504-7509

  Wu, Ruqian ^a   Freeman, A ^b  

^a CALIFORNIA STATE UNIVERSITY   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001269678     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.53.7504     Document Type: Article

References (24)

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13. Defined as the first derivative of the total energy, with respect to the atomic position, the force calculated in the FLAPW approach contains both the Hellmann-Feynman term and the Pulay correction terms. R. Wu and A.J. Freeman will give a detailed discussion for the force evaluation elsewhere. Also, see papers by J.M. Soler and A.R. Williams, Phys. Rev. B 40, 1560 (1989).
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