Add to ORKGWe present a detailed description of equivalent crystal theory focusing on its application to the study of surface structure. While the emphasis is in the structure of the algorithm and its computational aspects, we also present a comprehensive discussion on the calculation of surface energies of metallic systems with equivalent crystal theory and other approaches. Our results are compared to experiment and other semiempirical as well as first-principles calculations for a variety of fcc and bcc metals
The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equiva...
A new relationship between the relative surface free energy and the surface structure of a cubic mat...
From intermolecular force studies, it is now known that the overall non-additive contribution to the...
Using BFS, a new semiempirical method for alloys, we study the surface structure of fcc ordered bina...
The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equiva...
Equivalent crystal theory (ECT) is applied to the study of multilayer relaxations and surface energi...
Computations in tribology and material science at the atomic level present considerable difficulties...
We investigated surface properties of metals by performing first-principles calculations. A systemat...
Materials properties depend on phenomena in a hierarchical order from atomic to macroscopic scales. ...
The BFS method for alloys is applied to the study of surface alloy formation. This method was previo...
The study of surface segregation, although of great technological importance, has been largely restr...
At present, there is an increasing interest in the prediction of properties of classical and new mat...
Phenomena at surfaces present a difficult theoretical problem because the translational symmetry alo...
The paper describes theoretical and computational studies associated with the interface elastic prop...
Recently, a new technique for calculating the defect energetics of alloys based on Equivalent Crysta...
The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equiva...
A new relationship between the relative surface free energy and the surface structure of a cubic mat...
From intermolecular force studies, it is now known that the overall non-additive contribution to the...
Using BFS, a new semiempirical method for alloys, we study the surface structure of fcc ordered bina...
The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equiva...
Equivalent crystal theory (ECT) is applied to the study of multilayer relaxations and surface energi...
Computations in tribology and material science at the atomic level present considerable difficulties...
We investigated surface properties of metals by performing first-principles calculations. A systemat...
Materials properties depend on phenomena in a hierarchical order from atomic to macroscopic scales. ...
The BFS method for alloys is applied to the study of surface alloy formation. This method was previo...
The study of surface segregation, although of great technological importance, has been largely restr...
At present, there is an increasing interest in the prediction of properties of classical and new mat...
Phenomena at surfaces present a difficult theoretical problem because the translational symmetry alo...
The paper describes theoretical and computational studies associated with the interface elastic prop...
Recently, a new technique for calculating the defect energetics of alloys based on Equivalent Crysta...
The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equiva...
A new relationship between the relative surface free energy and the surface structure of a cubic mat...
From intermolecular force studies, it is now known that the overall non-additive contribution to the...