Ab-initiocalculationoftheinfluenceofCr-andTi.PDFVIP

Ab-initio calculation of the influence of Cr- and Ti-microalloying on the mechanical properties of NiAl Petr Lazar and Raimund Podloucky Institute for Physical Chemistry, University of Vienna, Austria Center for Computational Materials Science http://www.cms.tuwien.ac.at I would like to thank: Walter Wolf : Materials Design, France Zdenˇek Bonaventura : Masaryk University in Brno, Czech Rep. Ab-initio calculations of material mechanical properties: 1. elastic constants 2. tensile test simulations 3. crack mechanics: (a) brittle crack; Griffith criterion (b) ductility - crack blunting; Rice concept of competition between brit- tle crack growth or dislocation emission (c) dislocation core properties, Peierls stress; Peierls-Nabarro model of dislocation Competition between crack growth and dislocation emission Stress intensity at the tip of the atomically sharp crack could lead to cleavage decohesion (brittle fracture) or dislocation emission (ductile fracture). Actual fracture mode of given material can be found by comparation of critical energy release rates G of both processes.1 I. Griffith cleavage decohesion, critical energy release rate for cleavage: Gc = 2γs 1J. Rice, J. Mech. Phys. Solid. 40, (1992) II. Dislocation emission from the tip, crack is blunted by one atomic plane, material tends to be ductile; a new material parameter - unstable stacking fault energy γus - is introduced 2 1 + (1 − ν) tan (φ) Gd = 8 2 γus 1 + cos(θ) sin (θ) Peierls-Nabarro model of dislocation