First-principles determination of the effects of boron and sulfur on the ideal cleavage fracture in Ni3Al.
نویسندگان
چکیده
The effects of boron and sulfur impurities on the ideal cleavage fracture properties of Ni3Al under tensile stress are investigated using the full-potential linear-muffin-tin-orbital total-energy method, with a repeated slab arrangement of atoms simulating an isolated cleavage plane. Results for the stress-strain relationship, ideal cleavage energies, ideal yield stress and strains with and without impurities are presented, and the electronic mechanism underlying the contrasting effects of boron and sulfur impurities on the ideal cleavage of Ni3Al is elucidated. @S0163-1829~96!03329-2#
منابع مشابه
Determination of Agricultural Sulfur Effects on the Soil Structure Using Fractal Geometery and Aggregate Stability Indices
Due to unsuitable soil physical conditions, calcareous soils, and the existence of a huge amount of sulfur in the country, the study of sulfur effects on the soil structure and other soil properties is necessary. Therefore, the effects of different rates of sulfur including: 0, 750, 1500 and 3000 kg/ha, when accompanied by Halothiobacillus neapolitanus bacteria, on the soil properties in the co...
متن کاملElastic Properties and Fracture Analysis of Perfect and Boron-doped C2N-h2D Using Molecular Dynamics Simulation
This paper explores the mechanical properties and fracture analysis of C2N-h2D single-layer sheets using classical molecular dynamics (MD) simulations. Simulations are carried out based on the Tersoff potential energy function within Nose-Hoover thermostat algorithm at the constant room temperature in a canonical ensemble. The influences of boron (B) doping on the mechanical properties, ...
متن کاملInvestigating the Joining of Ni3Al Intermetallic Compound, using Transient Liquid Phase (TLP) Method with Cu Interlayer
In this study, joining of Ni3Al intermetallic compounds using the transient liquid phase (TLP) process with Cu interlayer was investigated. The binding process was carried out in a vacuum furnace at a temperature of 1050 °C for different times of 30, 60, 90 and 120 minutes. The effect of time variation on microstructure and mechanical properties of the joint zone was investigated. The EDS analy...
متن کاملTheoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory
In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...
متن کاملTheoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory
In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical review. B, Condensed matter
دوره 54 5 شماره
صفحات -
تاریخ انتشار 1996