<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e3544" altimg="si14.svg"><mml:mrow><mml:mi>A</mml:mi><mml:mi>b</mml:mi></mml:mrow></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e3552" altimg="si15.svg"><mml:mrow><mml:mi>i</mml:mi><mml:mi>n</mml:mi><mml:mi>i</mml:mi><mml:mi>t</mml:mi><mml:mi>i</mml:mi><mml:mi>o</mml:mi></mml:mrow></mml:math> morphology prediction of Zr hydride precipitates using atomistically informed …

We energetically predicted the morphology of Zr hydride precipitates in a hexagonal close-packed (HCP) matrix. Considering as ellipsoids, we used Eshelby’s ellipsoidal inclusions to calculate elastic energy increment due presence matrix, which anisotropy and inhomogeneity constants between were considered. compared difference with different shapes: plates (mimicked by penny-shape ellipsoids), needles longitudinal ellipsoids) sphere, orientations detect stable structure minimum increment. Eigenstrains each hydrides HCP for inclusion analysis determined using atomistic simulations based on density functional theory calculation, achieving parameter free abinitio prediction. The predictions implemented two cases: without shear components eigenstrain (w/ w/o shear). 〈12̄10〉 needle γ (w/o shear) plate (or disk) plane, is 20° 30° tilted about 〈12̄10〉-axis from basal plane (0001), δ ε successfully shapes under zero external stress conditions, qualitatively consistent experimental observations. circumferential tensile reduces [0001] parallel plates, also reoriented observed experiment. On other hand, reorientation quite high, around 10 GPa. This inconsistent observation further investigation necessary. Generally, our elasticity appear observations, suggesting an origin