Temperature dependent elastic properties of nickel based alloys: ab initio calculations
Title: Temperature dependent elastic properties of nickel based alloys: ab initio calculations
DNr: SNIC 2019/7-20
Project Type: SNIC Small Compute
Principal Investigator: Jing Zhang <jizh@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2019-04-01 – 2020-04-01
Classification: 20506
Keywords:

Abstract

Ab-initio method is a useful tool to investigate variation of elastic properties and diffusion coefficients caused by alloying elements and temperature. Solid solution is a significant strengthening mechanism for nickel-based alloys. This is because of nickel can form solid solutions with a large number of elements such as chromium (Cr), tungsten (W), molybdenum (Mo), iron (Fe), tantalum (Ta), rhenium (Re), titanium (Ti), and aluminum (Al). Both alloying element and temperature will have great effects on elastic properties of nickel based alloys. Currently, most work only focusing on influence of alloying elements which closely relate to solid solution strengthening. Some efforts have been done related to temperature dependent elastic properties in ferromagnetic state. However, few works can be found concerning temperature dependent elastic properties in paramagnetic state of nickle based alloys. The purpose of this project is to study temperature dependent elastic properties, such as thermal expansion coefficient, entropy and elastic modulus, which could be used into modelling of creep rate for some Ni-based alloys. So, the aim of this project is using EMTO-CPA package to investigate temperature dependent elastic properties of nickel based alloys at high temperature. This will be very useful and valuable.