scholarly journals Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals

2017 ◽  
Vol 95 (8) ◽  
Author(s):  
Leili Gharaee ◽  
Paul Erhart ◽  
Per Hyldgaard
Keyword(s):  
Transition Metals ◽  
Finite Temperature

scholarly journals First-principles dynamical CPA to finite-temperature magnetism of transition metals

2010 ◽  
Vol 200 (3) ◽  
pp. 032030 ◽  
Author(s):  
Y Kakehashi ◽  
T Tamashiro ◽  
M A R Patoary ◽  
T Nakamura
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Finite Temperature

Finite-Temperature Molecular Dynamics Study for Atomic Structures of Grain Boundary in Transition Metals Fe and Ni

1993 ◽  
Vol 318 ◽  
Author(s):  
Wang Chongyu ◽  
Duan Wenhui ◽  
Song Quanming
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Grain Boundary ◽  
Finite Temperature ◽  
Heat Bath ◽  
Numerical Algorithms ◽  
Dynamics Simulation ◽  
Atomic Structures ◽  
Crystallographic Characteristic ◽  
Gauss Principle

ABSTRACTBased on Gauss’ principle of least constraint and Nosé-Hoover thermostat formulation, the numerical algorithms for molecular dynamics simulation are developed to investigate the properties of grain boundary in transition metals Fe and Ni at finite temperature. By the appropriate choice of heat bath parameter, a constant temperature version can be realized. A series of parameters are introduced to describe quantitatively the crystallographic characteristic and the distortion of structure unit. The results indicate the applicability of the calculation mode developed by us and reveal the feature of the atomic structure of grain boundary at finite temperature.

Precipitation in silicon: Microanalysis

1988 ◽  
Vol 46 ◽  
pp. 474-475
Author(s):  
R.W. Carpenter
Keyword(s):  
Transition Metals ◽  
Spatial Resolution ◽  
Thin Foil ◽  
Precipitation Reaction ◽  
High Current ◽  
Reaction Products ◽  
Carbon And Nitrogen ◽  
Dielectric Layers ◽  
Precipitation Processes ◽  
Areas Of Interest

Interest in precipitation processes in silicon appears to be centered on transition metals (for intrinsic and extrinsic gettering), and oxygen and carbon in thermally aged materials, and on oxygen, carbon, and nitrogen in ion implanted materials to form buried dielectric layers. A steadily increasing number of applications of microanalysis to these problems are appearing. but still far less than the number of imaging/diffraction investigations. Microanalysis applications appear to be paced by instrumentation development. The precipitation reaction products are small and the presence of carbon is often an important consideration. Small high current probes are important and cryogenic specimen holders are required for consistent suppression of contamination buildup on specimen areas of interest. Focussed probes useful for microanalysis should be in the range of 0.1 to 1nA, and estimates of spatial resolution to be expected for thin foil specimens can be made from the curves shown in Fig. 1.

MAGNETIC STUDIES OF Clb-COMPOUNDS OF TRANSITION METALS

1971 ◽  
Vol 32 (C1) ◽  
pp. C1-74-C1-75 ◽  
Author(s):  
K. ENDO ◽  
Y. FUJITA ◽  
R. KIMURA ◽  
T. OHOYAMA ◽  
M. TERADA
Keyword(s):  
Transition Metals ◽  
Magnetic Studies
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