Positron lifetime analysis in aluminum alloys by First-Principles Calculations
نویسندگان
چکیده
منابع مشابه
Ordered structures in rhenium binary alloys from first-principles calculations.
Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported as phase-separating, and seven have high-temperature disordered σ or χ phases. Comprehensive high-throughput first-principles calculations pr...
متن کاملMetal to semiconductor transition and phase stability of Ti1-xMgxNy alloys investigated by first-principles calculations
Björn Alling , Metal to semiconductor transition and phase stability of Ti1-xMgxNy alloys investigated by first-principles calculations, 2014, Physical Review B. Titanium nitride based materials are applied in several technological applications owing to their stability at high temperatures, mechanical and optical properties, as well as good electrical conductivity. Here, I use theoretical first...
متن کاملFate of hydrogen upon oxidation of zirconium alloys by water: Mechanistic insights from first principles calculations
Polyvinyl chloride (PVC) is one of the world’s most widely produced polymers and it is used in a wide range of areas such as building, transport, packaging, electrical/electronic and healthcare. Manufacturing of PVC products is dependent on several additives, e.g. plasticizers, heat stabilizers and flame retardants. To reduce the migration of additives in PVC products the incorporation of a nan...
متن کاملFirst Principles Calculations
Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...
متن کاملLarge-scale first principles configuration interaction calculations of optical absorption in aluminum clusters.
We report the linear optical absorption spectra of aluminum clusters Aln (n = 2-5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles-doubles (CCSD) level of theory. With these optimized ground-state geo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Japan Institute of Light Metals
سال: 2017
ISSN: 0451-5994,1880-8018
DOI: 10.2464/jilm.67.156