Original title: Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al
Authors: Friák, Martin ; Všianská, Monika ; Holec, D. ; Šob, Mojmír
Document type: Papers
Conference/Event: Riso International Symposium on Materials Science /38./, Denmark (DE), 20170904
Year: 2017
Language: eng
Abstract: Grain boundaries (GBs), the most important defects in solids and their properties are crucial for many materials properties including (in-)stability. Quantum-mechanical methods can reliably compute properties of GBs and we use them to analyze (tensorial) anisotropic elastic properties of interface states associated with GBs in one of the most important intermetallic compounds for industrial applications, Ni3Al. Selecting the Sigma 5(210) GBs as a case study because of its significant extra volume, we address the mechanical stability of the GB interface states by checking elasticity-based Born stability criteria. One critically important elastic constant, C 55, is found nearly three times smaller at the GB compared with the bulk, contributing thus to the reduction of the mechanical stability of Ni3Al polycrystals. Next, comparing properties of Sigma 5(210) GB state which is fully relaxed with those of a Sigma 5(210) GB state when the supercell dimensions are kept equal to those in the bulk we conclude that lateral relaxations have only marginal impact on the studied properties. Having the complete elastic tensor of Sigma 5(210) GB states we combine Green's-function based homogenization techniques and an approximative approach to the Debye model to compare thermodynamic properties of a perfect Ni3Al bulk and the Sigma 5(210) GB states. In particular, significant reduction of the melting temperature (to 79-81% of the bulk value) is predicted for nanometer-size grains.
Keywords: Anisotropic elastic properties; Defects in solids; Elastic tensors
Project no.: GA16-24711S (CEP), LQ1601 (CEP), LM2015069 (CEP)
Funding provider: GA ČR, GA MŠk, GA MŠk

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0275562

Permalink: http://www.nusl.cz/ntk/nusl-373473

The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers
 Record created 2018-03-09, last modified 2021-11-24

No fulltext
  • Export as DC, NUŠL, RIS
  • Share