Temperature and Strain Rate Effects in Grain Boundary Sliding

1995 ◽  
Vol 408 ◽  
Author(s):  
C. Molteni ◽  
G. P. Francis ◽  
M. C. Payne ◽  
V. Heine
Keyword(s):  
Grain Boundary ◽  
Strain Rate ◽  
Total Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Grain Boundary Sliding ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Strain Rate Effects ◽  
Rate Effects

AbstractWe have performed total energy density functional theory calculations to investigate the sliding process at the ∑ = 5 (001) twist grain boundary in germanium. The accurate quantum mechanical description of the interatomic bonding provides valuable insights into the mechanisms of bond breaking and remaking that occur during the sliding.In this paper we show how total energy calculations can be used to describe finite temperature and strain rate effects in this grain boundary.

The Studies of ScB2 (0001) Surfaces from the First-Principles

2014 ◽  
Vol 989-994 ◽  
pp. 688-693
Author(s):  
Hui Zhao ◽  
Qian Han
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Surface Structures ◽  
Charge Accumulation ◽  
Total Energy Density ◽  
Energy Density Functional

We conduct first-principles total-energy density functional calculations to study the ScB2 (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.

scholarly journals David Godfrey Pettifor. 9 March 1945—16 October 2017

2019 ◽  
Vol 66 ◽  
pp. 329-353
Author(s):  
Adrian P. Sutton ◽  
Ralf Drautz ◽  
Vaclav Vitek
Keyword(s):  
Density Functional ◽  
Materials Science ◽  
Density Functional Theory Calculations ◽  
Interatomic Potentials ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Rigorous Testing ◽  
Materials Modelling ◽  
The Status ◽  
Theoretical Physicist

David Pettifor was a theoretical physicist who changed the nature of materials science by raising the status of materials modelling to that of materials characterization and processing. He believed that the subject advanced through the development of simple models that withstood rigorous testing against experiments and the most accurate numerical computations. Having been a pioneer of total energy density functional theory calculations, he went on to derive analytic interatomic potentials for transition metals and nearly-free-electron metals and alloys from quantum mechanical principles. He is probably best known for the development of highly successful structure maps for binary and pseudo-binary alloys that were used by alloy developers in industry to create intermetallic alloys with improved properties. At Oxford he established the first materials modelling laboratory, bringing together physicists, chemists, materials scientists and engineers to model materials across length and time scales, which became a flagship laboratory for materials scientists world-wide.

An accurate total energy density functional

2007 ◽  
Vol 107 (15) ◽  
pp. 2995-3000 ◽  
Author(s):  
Baojing Zhou ◽  
Yan Alexander Wang
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Density Functional ◽  
Total Energy Density ◽  
Energy Density Functional
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