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• W3107744181 abstract "Revealing atomic-scale distributions of energy and stress in defective or complex systems, based on the behavior of electrons, should contribute much to materials science and engineering, while only few practical ab initio methods were developed for this purpose. Thus, we developed computational techniques of local-energy and local-stress calculations within the plane-wave PAW (projector augmented wave)-GGA (generalized gradient approximation) framework. This is natural extension of ab initio energy-density and stress-density schemes, while the inherent gauge dependency is removed by integrating these densities in each local region where the contained gauge-dependent terms are integrated to be zero. In this overview, we explain our scheme with some details and discuss the concepts or physical meanings of local energy and local stress via the comparison with related schemes using similar densities, LCAO (linear combination of atomic orbitals) methods, Green’s function formulation implemented by multiple scattering or TB (tight-binding) methods, or EAM (embedded-atom method) potentials. We present recent applications to metallic surfaces, grain boundaries (GBs) with and without solute segregation, tensile tests of metallic GBs, local elastic constants of microstructures in alloys, and machine-learning based GB-energy prediction, where the local-energy and local-stress analyses provide novel aspects of phenomena, deep insights into the mechanism, and effective data for novel machine-learning based modelling. We discuss unsettled issues and future applications, especially for large-scale metallic systems." @default.
• W3107744181 created "2020-12-07" @default.
• W3107744181 creator A5010926056 @default.
• W3107744181 creator A5012951949 @default.
• W3107744181 creator A5018782712 @default.
• W3107744181 date "2021-01-01" @default.
• W3107744181 modified "2023-10-05" @default.
• W3107744181 title "<i>Ab Initio</i> Local-Energy and Local-Stress Calculations for Materials Science and Engineering" @default.
• W3107744181 cites W1120017493 @default.
• W3107744181 cites W1123207964 @default.
• W3107744181 cites W1448889445 @default.
• W3107744181 cites W1490091895 @default.
• W3107744181 cites W1563154033 @default.
• W3107744181 cites W1861259131 @default.
• W3107744181 cites W1964357583 @default.
• W3107744181 cites W1970127494 @default.
• W3107744181 cites W1970486977 @default.
• W3107744181 cites W1978183953 @default.
• W3107744181 cites W1978813162 @default.
• W3107744181 cites W1979544533 @default.
• W3107744181 cites W1981368803 @default.
• W3107744181 cites W1981401355 @default.
• W3107744181 cites W1985207253 @default.
• W3107744181 cites W1985583109 @default.
• W3107744181 cites W1986730675 @default.
• W3107744181 cites W1989805594 @default.
• W3107744181 cites W1991050432 @default.
• W3107744181 cites W1992283542 @default.
• W3107744181 cites W1994910496 @default.
• W3107744181 cites W1997360137 @default.
• W3107744181 cites W1997615776 @default.
• W3107744181 cites W2000972746 @default.
• W3107744181 cites W2003339602 @default.
• W3107744181 cites W2003991784 @default.
• W3107744181 cites W2005877909 @default.
• W3107744181 cites W2006009797 @default.
• W3107744181 cites W2006326929 @default.
• W3107744181 cites W2010794897 @default.
• W3107744181 cites W2013429883 @default.
• W3107744181 cites W2017441289 @default.
• W3107744181 cites W2019474910 @default.
• W3107744181 cites W2019930984 @default.
• W3107744181 cites W2025146714 @default.
• W3107744181 cites W2026179779 @default.
• W3107744181 cites W2030976617 @default.
• W3107744181 cites W2032964431 @default.
• W3107744181 cites W2033086537 @default.
• W3107744181 cites W2035301378 @default.
• W3107744181 cites W2038177296 @default.
• W3107744181 cites W2038201676 @default.
• W3107744181 cites W2046001409 @default.
• W3107744181 cites W2047114270 @default.
• W3107744181 cites W2053049191 @default.
• W3107744181 cites W2054929613 @default.
• W3107744181 cites W2056506009 @default.
• W3107744181 cites W2060310070 @default.
• W3107744181 cites W2060876392 @default.
• W3107744181 cites W2065129497 @default.
• W3107744181 cites W2076858582 @default.
• W3107744181 cites W2078321088 @default.
• W3107744181 cites W2081164578 @default.
• W3107744181 cites W2083222334 @default.
• W3107744181 cites W2087585288 @default.
• W3107744181 cites W2088043604 @default.
• W3107744181 cites W2088793167 @default.
• W3107744181 cites W2090167897 @default.
• W3107744181 cites W2092194313 @default.
• W3107744181 cites W2095116736 @default.
• W3107744181 cites W2098432400 @default.
• W3107744181 cites W2105588569 @default.
• W3107744181 cites W2114561771 @default.
• W3107744181 cites W2118785939 @default.
• W3107744181 cites W2121696225 @default.
• W3107744181 cites W2155046505 @default.
• W3107744181 cites W2159417010 @default.
• W3107744181 cites W2160684505 @default.
• W3107744181 cites W2164639410 @default.
• W3107744181 cites W2164805481 @default.
• W3107744181 cites W2230728100 @default.
• W3107744181 cites W2322232911 @default.
• W3107744181 cites W2331424559 @default.
• W3107744181 cites W2491502720 @default.
• W3107744181 cites W2513426684 @default.
• W3107744181 cites W2549048844 @default.
• W3107744181 cites W2560087524 @default.
• W3107744181 cites W2586950768 @default.
• W3107744181 cites W2606731195 @default.
• W3107744181 cites W2727458463 @default.
• W3107744181 cites W2734920787 @default.
• W3107744181 cites W2740036696 @default.
• W3107744181 cites W2765318940 @default.
• W3107744181 cites W2911490414 @default.
• W3107744181 cites W2911992680 @default.
• W3107744181 cites W2917193084 @default.
• W3107744181 cites W2972255084 @default.
• W3107744181 cites W2976349678 @default.
• W3107744181 cites W3010224538 @default.
• W3107744181 cites W3098058023 @default.

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