Titlebook: Applied Computational Materials Modeling; Theory, Simulation a Guillermo Bozzolo,Ronadl D. Noebe,D.R. Vij Book 2007 Springer-Verlag US 2007

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The evolution of composition and structure at metal-metal interfaces: Measurements and simulations,n is drawn to similarities and differences arising from the substrate orientation. The tendency for Ti to grow as an overlayer while the other metals form interface alloys is discussed. Monte Carlo computer simulations using EAM potentials are presented for Ni on the three orientations of A1. Result

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Springer Series in Reliability Engineeringples intended to illustrate their capabilities and accuracy. The calculations of the thermodynamic properties of elemental solids and ordered compounds, as well as alloy phases with dilute and concentrated compositional disorder are covered. The integration of first-principles methods with computati

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Samuel Ackerman,Orna Raz,Marcel Zalmanoviciore negative excess Gibbs energy of the liquid versus those of the solid phases. Further decreasing the excess Gibbs energy of the liquid extends its stability to even lower temperatures. Decreases in a liquid’s viscosity with concomitant increases in its diffusivity when the temperature is lower, c

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Onn Shehory,Eitan Farchi,Guy Barashatonic solid looks the same from any vertex, and intuitively they appear as good candidates for atomic equilibrium shapes. A good example is the icosahedral (I.) particle that only shows {111} faces that produce a more rounded structure. Indeed, many studies report the I. as the most stable particle

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Process of Planning and Designing,ive, though not exhaustive, overview of the current status of first-principles calculations of materials. We categorize the different approaches using the local and orthogonal bases, and we discuss in some detail representative methods in each category. Finally, we offer some views on the strength a