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Length scale insensitive phase-field fracture methodology for brittle and ductile materials

Dear colleagues, I would like to share our new article (open access) that presents length scale insensitive phase-field fracture models for brittle and ductile fracture to address the deficiencies of the widely implemented models which over-estimate crack dissipation. 

W. Huber and M. Asle Zaeem. Length scale insensitive phase-field fracture methodology for brittle and ductile materials. Theoretical and Applied Fracture Mechanics 133 (2024) 104500.

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A phase-field model for study of ferroelastic deformation behavior in yttria stabilized zirconia

Dear colleagues, our new article (open access) is just published in Acta Materialia. In this research, we provide new insights into the mechanism of ferroelastic deformation by studying the evolution of domains in different microstructure patterns and under different loading directions and strain rates.

A. Bhattacharya and M. Asle Zaeem. A phase-field model for study of ferroelastic deformation behavior in yttria stabilized zirconia. Acta Materialia (2024) 120039.

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Localized plastic strain accumulation in shape memory ceramics under cyclic loading

The premature failure of shape memory ceramics (SMCs) under cyclic loading is a critical issue limiting their applications as actuators and thermal protection layers. Martensitic phase transformation (MPT), essential for superelasticity and shape memory functionalities in SMCs, induces localized plastic deformations due to phase expansion. In polycrystalline materials, the accumulation of localized plastic strain serves as the primary mechanism for fatigue crack initiation under cyclic loading.

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Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals

Solidification phenomenon has been an integral part of the manufacturing processes of metals, where the quantification ofstochastic variations and manufacturing uncertainties is critically important. Accurate molecular dynamics (MD) simulations ofmetal solidification and the resulting properties require excessive computational expenses for probabilistic stochastic analyseswhere thousands of random realizations are necessary.

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Atomistic-informed kinetic phase-field modeling of non-equilibrium crystal growth during rapid solidification

I am happy to share with you our recent paper on kinetic phase-field modeling of non-equilibrium crystal growth, which is just published in Acta Materialia, it is open access:

S. Kavousi, V. Ankudinov, P. K. Galenko, M. Asle Zaeem. Atomistic-informed kinetic phase-field modeling of non-equilibrium crystal growth during rapid solidification. Acta Materialia 253 (2023) 118960 (11 pages).

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Mechanisms of nucleation and defect growth in undercooled melt containing oxide clusters

Dear iMechanica colleagues; I am happy to share with you our recent paper that is just published in Acta Materialia, it is open access:

S. Kavousi and M. Asle Zaeem. Mechanisms of nucleation and defect growth in undercooled melt containing oxide clusters. Acta Materialia 252 (2023) 118942 (12 pages).

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A Mixed Mode Phase-Field Model of Ductile Fracture

We present the first mixed mode phase-field model of ductile fracture. The contribution of crack opening and shearing deformations to the propagation of a crack is expressed by introducing two phase fields. Constitutive relations are then introduced to couple and distinguish these phase fields. Special attention is given to the maximum shear stress and its effect on the development of fractures. The proposed model is validated by tensile testing experiments found in the literature on Al 2024 T-351.

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A Phase-Field Model for Interactive Evolution of Phase Transformation and Cracking in Super-Elastic Shape Memory Ceramics

This work presents a modified phase-field model for accurate coupling of phase transformation and cracking in shape memory ceramics. The existing phase-field models underestimate the elastic response at the beginning of the mechanical response. We modified the chemical free energy to control the rate of phase transformation and consequently obtain a physical elastic response before initiation of phase transformation. First, the forward and reverse martensitic phase transformation in a superelastic single crystal 3 mol% yttria-stabilized tetragonal zirconia is studied.

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PostDoc/Research Associate Position - phase transformation and ferroelasticity

A PostDoc/Research Associate Position is available immediately at Colorado School of Mines. The applicants should have a PhD degree in Mechanical Engineering, Materials Science or a relevant field, with a strong background in phase-field modeling and/or MD simulations, especially in the area of diffusionless phase transformation and ferroelasticity. Knowledge of machine learning and data analysis is a plus. Interested candidates should send their CV with 2-3 of their recent and reverent publications to zaeem@mines.edu (Prof.

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A PostDoc/Research Associate Position is available immediately at Colorado School of Mines

A PostDoc/Research Associate Position is available immediately at Colorado School of Mines. The applicants should have a PhD degree in Mechanical Engineering, Materials Science or a relevant field, with a strong background in MD simulations and/or phase-field modeling. The project involves developing new models for diffusionless phase transformation and ferroelasticity. Knowledge of machine learning and data analysis is a plus. Interested candidates should send their CV with 2-3 of their recent and reverent publications to zaeem@mines.edu (Prof.

mohsenzaeem's picture

PostDoc/Research Associate Position available immediately at Colorado School of Mines

A PostDoc/Research Associate Position is available immediately at Colorado School of Mines. The applicants should have a PhD degree in Mechanical Engineering, Materials Science or in a relevant field, with a strong background in DFT calculations, MD simulations and/or phase-field modeling. Project involves developing new models for diffusionless phase transformation and ferroelasticity. Knowledge of machine learning and data analysis is a plus.

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Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point

Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach.

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Design of NiTi-based shape memory microcomposites with enhanced elastocaloric performance by a fully thermomechanical coupled phase-field Model

The non-transforming intermetallic Ni3Ti phase generated in NiTi matrix by additive manufacturing was previously reported to create elastocaloric composites with a great coefficient of performance (COP) between 11 and 22 [Hou et al., Science 366 (6469) (2019) 1116–1121]. In this work, we use a fully thermomechanical coupled phase-field model to design microarchitectures with very high COP considering the effects of all the possible non-transforming intermetallics (Ni4Ti3, Ni3Ti, and Ti2Ni) in NiTi.

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Superelasticity and shape memory effect in zirconia nanoparticles

In this work, superelastic and shape memory properties of single crystalline and polycrystalline yttria stabilized tetragonal zirconia (YSTZ) nanoparticles are studied by atomistic simulations. N. Zhang and M. Asle Zaeem. Superelasticity and shape memory effect in zirconia nanoparticles. Extreme Mechanics Letters 46 (2021) 101301 (8 pages).

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Effects of Cleavage Plane and Material Strength on Fracture of Polycrystalline Brittle Materials: A Phase-Field Modeling Study

A modified phase-field model for fracture is presented which includes the material strength and cleavage planes to quantitatively predict the crack propagation path and the mechanical response in polycrystalline brittle materials. Computational Materials Science 197 (2021) 110642 (11 pages).

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Nanotwin-induced strengthening in silicon: A molecular dynamics study

Mechanical performance of silicon nanopillars with homogeneous and gradient nanotwinned structures are investigated through a series of molecular dynamics simulations. The most observed Σ3 twin boundary (TB) with two preferable (lowest surface energy) planes of {111} and {001} are used to generate homogeneous and gradient nanotwinned structures. Simulations of compression and tension of nanotwinned pillars reveal an extra strengthening behavior due to the addition of Σ3 TBs when compared to the single crystalline nanopillar without any TBs.

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Quantitative prediction of rapid solidification by integrated atomistic and phase-field modeling

Dear iMechanica colleagues, I am pleased to share with you our newest paper on qauntitative prediction of rapid solidification. S. Kavousi, B. Novak, D. Moldovan, and M. Asle Zaeem. Quantitative prediction of rapid solidification by integrated atomistic and phase-field modeling.

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Quantitative Phase-Field Modeling of Solute Trapping in Rapid Solidification

A quantitative phase-field model is developed for prediction of solute trapping for solidification velocities relevant to additive manufacturing. S. Kavousi and M. Asle Zaeem, Quantitative phase-field modeling of solute trapping in rapid solidification.  Acta Materialia 205 (2021) 116562 (11 pages). 

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Phase-field modeling of crack propagation in polycrystalline materials

A phase-field model based on a modified form of the regularized formulation of Griffith’s fracture theory is presented to investigate intergranular and transgranular crack propagations in polycrystalline brittle materials. Grains and grain boundaries are incorporated in the crack initiation and propagation model based on a phase-field model for grain growth, in which the elastic anisotropy varies based on the grain orientation angle, and the grain boundary energy is related to the misorientation angle of the adjacent grains.

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A new planner BCN lateral heterostructure with outstanding strength and defect-mediated superior semiconducting to conducting properties

Motivated by the recent synthesis of boron-carbon-nitride (BCN) monolayers with different atomic compositions, we propose a novel planar BCN lateral heterostructure with a combination of graphene and hexagonal boron nitride (h-BN) counterparts. Density functional theory (DFT) and classical molecular dynamics (CMD) simulations are integrated to examine the effects of defects (vacancy and Stone-Wales (SW) defects) and temperature on the physical properties of the BCN heterostructure.

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