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Keywords: density functional theory
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Journal Articles
Publisher: ASME
Article Type: Predictive Science And Technology In Mechanics And Materials
J. Eng. Mater. Technol. October 2009, 131(4): 041210.
Published Online: September 1, 2009
... target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms...
Journal Articles
Publisher: ASME
Article Type: Technical Papers
J. Eng. Mater. Technol. July 2004, 126(3): 292–302.
Published Online: June 29, 2004
...Nao-Aki Noda; Yasuhiro Moriyama 20 March 2003 23 July 2003 29 06 2004 inclusions elastic constants internal stresses integral equations numerical analysis density functional theory elasticity It is known that most engineering materials contain some defects...