In this study, structural features of alumina-titanium diboride nanocomposite (Al2O3-TiB2) were simulated from the mixture of titanium dioxide, boric acid and pure aluminum as raw materials via mechanochemical process using the optimized artificial neural network. The phase transformation and structural evolutions during the mechanochemical process were characterized using X-ray powder diffractometry (XRD). For better understanding the refining crystallite size and amorphization phenomena during the milling. XRD data were modeled and simulated by artificial neural network (ANN). An ANN consisting of three layers of neurons was trained using a back-propagation learning rule. Also, the ANN was optimized by Taguchi method. Additionally, the crystallite size, interplanar distance, amorphization degree and lattice strain were compared for the simulated values and experimental results. (C) 2011 The Society of Powder Technology Japan. Published by Elsevier B.V. and The Society of Powder Technology Japan. All rights reserved.