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Korean Journal of Metals and Materials > Volume 56(4); 2018 > Article
Korean Journal of Metals and Materials 2018;56(4): 253-264. doi: https://doi.org/10.3365/KJMM.2018.56.4.253
금속·재료 분야 전산재료과학 사용설명서
포항공과대학교 신소재공학과
How to Utilize Computational Materials Science in the Metals and Materials Community – An Overview
Byeong-Joo Lee
Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang 37673, Republic of Korea
Correspondence  Byeong-Joo Lee ,Tel: +82-54-2792157, Email: calphad@postech.ac.kr
Received: 24 January 2018;  Accepted: 2 February 2018.  Published online: 5 April 2018.
Computational approaches such as first-principles calculations, atomistic simulations, phase field simulations, computational thermodynamics and finite element method simulations are widely used in the metals and materials community. Even with their successful applications for better understanding of material phenomena, and the design of new materials or processes, a gap remains between the results of computational approaches and experimental data. This gap originates with differences in the computational and experimental conditions, and limits the wider application of computational approaches. In this review article, some successful examples of computational materials and process design are outlined, focusing on ways to utilize the results of computational approaches. It will be emphasized that it is more important to clarify the governing mechanism of materials phenomena from the effects of individual experimental variables on simulation results rather than make an effort to obtain good agreement between simulations and experiments with phenomenological issues. It will be also emphasized that research efforts to extend the applicability of the computational approaches are continuously required.
Keywords: computational materials science, alloy and process design, atomistic simulation, computational thermodynamics, phase field method
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