Predicting dislocation density in martensite ab-initio

نویسندگان

چکیده

The high dislocation density (ρd) in Fe-C and/or Fe-N martensite is known to be one of the main causes its overall yield strength. Experiments indicate that and, therefore, strength low and medium C steels, follows a well defined behavior with respect background concentration (co). In present work, we introduce model based on finding after γ→α′ sufficiently accommodate/trap most available interstitials (C or N) within Cottrell atmospheres. We show number trapped atmospheres scales interaction energy between stress field dislocations C/N misfit tensor. new model, which contains no free fitting parameters, shows as ρd∼c01/4, leading an extremely good match experiments across wide range N concentrations. Therefore, this sheds light mechanistic origin strengthening martensite.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

The ab-initio density matrix renormalization group in practice.

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of a...

متن کامل

AB INITIO QUANTUM CHEMICAL STUDIES IN CTAB

Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...

متن کامل

Ab initio dynamics with wave-packets and density matrices

Efficient methodologies to conduct simultaneous dynamics of electrons and nuclei are discussed. Particularly, attention is directed to a recent development that combines quantum dynamics with ab initio molecular dynamics. The two components of the methodology, namely, quantum dynamics and ab initio molecular dynamics, are harnessed together using a time-dependent self-consistent field-like coup...

متن کامل

Ab initio Study of the Spin Density of Nitroxide Radicals *

The spin densities of the nitroxides H 2 N O , (CH 3 )HNO and (CH 3 ) 2 NO have been studied by iterative CI methods. Calculations at different geometries with various basis sets were performed. It is found that the spin distribution is delocalized within the N O group, and substitution of the hydrogen atoms on the nitroxyl group by methyl groups changes the spin distribution significantly. Ele...

متن کامل

Ab initio molecular dynamics using hybrid density functionals.

Ab initio molecular dynamics simulations with hybrid density functionals have so far found little application due to their computational cost. In this work, an implementation of the Hartree-Fock exchange is presented that is specifically targeted at ab initio molecular dynamics simulations of medium sized systems. We demonstrate that our implementation, which is available as part of the CP2K/Qu...

متن کامل

ذخیره 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: Acta Materialia

سال: 2023

ISSN: ['1873-2453', '1359-6454']

DOI: https://doi.org/10.1016/j.actamat.2022.118500