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Khachatur V. Manukyan

Publications and source records attributed to Khachatur V. Manukyan.

2 recordsLinked to original sources

Retrainable physics-integrated neural differentiable modeling of sintering across material systems

Sintering is widely used to manufacture ceramics, but coupled densification and grain growth, material-dependent kinetics, and sparse measurements complicate predictive modeling and process design. We present Sinter-PiNDiff, a retrainable physics-integrated neural differentiable framework for predicting density and grain-size evolution. Two neural networks learn densification and grain-growth coefficients within coupled rate equations, while a smooth saturation factor attenuates densification near theoretical density. The same governing structure, network architecture, and training procedure were fitted independently to published data for MgO, Al-doped ZnO, and CaO-doped ThO2. Tests at held-out temperatures and compositions yielded the lowest mean error in all twelve material-metric comparisons against multilayer perceptron and residual network baselines. For MgO, Al-doped ZnO, and CaO-doped ThO2, respectively, density normalized root-mean-square errors were 14.6%, 10.8%, and 14.4%, and grain-size errors using the same metric were 8.6%, 12.1%, and 19.3%. Removing evolving density from both neural-network inputs increased density and grain-size trajectory errors in all three systems and ten of twelve aggregate errors, supporting density-dependent kinetic feedback. Deep ensembles estimated model disagreement, but empirical coverage showed that the uncertainty bands were not calibrated and did not capture all model-data discrepancies. These results establish Sinter-PiNDiff as a retrainable framework for sparse-data prediction and uncertainty-informed selection of sintering conditions.

cond-mat.mtrl-sci↗

Bayesian Optimization of Metastable Nickel Formation During the Spontaneous Crystallization under Extreme Conditions

Spontaneous crystallization of metals under extreme conditions is a unique phenomenon occurring under far-from-equilibrium conditions that could enable the development of revolutionary and disruptive metastable metals with unusual properties. In this work, the formation of the hexagonal close-packed Nickel (hcp-Ni) metastable phase during spontaneous crystallization is studied using non-equilibrium molecular dynamics (MD) simulations, with the goal of maximizing the fraction of this metastable phase in the final state. We employ Bayesian Optimization (BO) with the Gaussian Processes (GP) regression as the surrogate model to maximize the hcp-Ni phase fraction, where temperature and pressure are control variables. MD simulations provide data for training the GP model, which is then used with BO to predict the next simulation condition. Such a BO-guided active learning leads to a maximum hcp-Ni fraction of 43.38% in the final crystalized phase within 40 iterations when a face-centered cubic (fcc) crystallite serves as the seed for crystallization from the amorphous phase. When an hcp seed is used, the maximum hcp-Ni fraction in the final crystal increases to 58.25% with 13 iterations. This study shows the promise of using BO to identify the process conditions that can maximize the rare phases. This method can also be generally applicable to process optimization to achieve target material properties.

cond-mat.mtrl-sci↗