The Hakoniwa method, an approach to predict material properties based on statistical thermodynamics and ab initio calculations

Kamiyama, Eiji; Matsutani, Ryo; Suwa, Ryo; Vanhellemont, Jan; Sueoka, Koji

doi:10.1016/j.mssp.2015.12.023

Cited by 14 publications

(21 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…us, it belongs to phenomenological theory, indicating that the conclusions drawn from this study are highly reliable and universal. erefore, researchers have always tried to extend and apply related mature theories and concepts of thermodynamics to system modeling and analysis in other research fields, such as mechanical engineering [12][13][14], astronomy [15,16], biology [17,18], economics [54,55], and other nonclassical physical fields [56][57][58][59][60], in order to realize generalized physical state analysis of objects at the system level in different areas. In this paper, we assumed that the energy conversion of the cerebral cortex is the physical foundation of the brain to implement various complex functionalities.…”

Section: Discussionmentioning

confidence: 99%

“…Thus, it belongs to phenomenological theory, indicating that the conclusions drawn from that are highly reliable and universal. Therefore, people always tried to extend and apply related mature theories and concepts of thermodynamics to system modeling and analysis of other research fields, such as mechanical engineering (Zhang, 2007;Albertin et al, 2011;Kamiyama et al, 2016), astronomy (Setare and Sheykhi, 2010;Whitehouse and Bate, 2006), biology (Guo and Brooks, 1997;Fischer et al, 1998) and other non-classical physical fields, so as to realize generalized physical state analysis of objects at the system level in different areas. In this study, we deemed that the material foundation which the brain realizes various functions based on is energy conversion.…”

Section: Discussionmentioning

confidence: 99%

“…Albertin et al [13] used computational thermodynamics to optimize the hardness and wear resistance of high-chromium cast iron. Based on statistical thermodynamics, Kamiyama et al [14] proposed a "Hakoniwa" method to predict the properties of materials composed of different types of atoms by calculating the atomic energy. In astronomy, Setare and Sheykhi [15] studied the interaction between viscous dark energy and dark matter in the RSII brane world with thermodynamics.…”

Section: Introductionmentioning

confidence: 99%

“…Albertin et al (2011) used computational thermodynamics to optimize the hardness and wear resistance of high chromium cast iron. Base on statistical thermodynamics, Kamiyama at al. (2016) proposed a "Hakoniwa" method to predict the properties of materials composed with different types of atoms, through calculating atomic energy.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Brain Model Based on the Canonical Ensemble with Functional MRI: A Thermodynamic Exploration of the Neural System

et al. 2021

View full text Add to dashboard Cite

Objective. System modeling is an important method to study the working mechanisms of the brain. This study attempted to build a model of the brain from the perspective of thermodynamics at the system level, which brought a new perspective to brain modeling. Approach. Regarding brain regions as systems, voxels as particles, and intensity of signals as energy of particles, the thermodynamic model of the brain was built based on the canonical ensemble theory. Two pairs of activated regions and two pairs of inactivated brain regions were selected for comparison in this study, and the thermodynamic properties based on the proposed model were analyzed. In addition, the thermodynamic properties were extracted as input features for the detection of Alzheimer’s disease. Main Results. The experimental results verified the assumption that the brain follows thermodynamic laws. This demonstrated the feasibility and rationality of the proposed brain thermodynamic modeling method, indicating that thermodynamic parameters drawn from our model can be applied to describe the state of the neural system. Meanwhile, the brain thermodynamic model achieved good accuracy in the detection of Alzheimer’s disease, suggesting the potential application of thermodynamic models in auxiliary diagnosis. Significance. (1) In the previous studies, only some thermodynamic parameters in physics were analogized and applied to brain image analysis, while, in this study, a complete system model of the brain was proposed through the principles of thermodynamics. And, based on the neural system models proposed, thermodynamic parameters were obtained to describe the observation and evolution of the neural system. (2) Based on the proposed thermodynamic models, we found and confirmed that the neural system also follows the laws of thermodynamics: the activation of system always leads to increased internal energy, increased free energy, and decreased entropy as what is discovered in many other systems besides classic thermodynamic system. (3) The detection of neural disease was demonstrated to benefit from the thermodynamic model, which confirmed that the thermodynamic model proposed can indeed describe the evolution of the neural system diseases. And it further implied the immense potential of thermodynamics in auxiliary diagnosis.

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Brain Model Based on the Canonical Ensemble with Functional MRI: A Thermodynamic Exploration of the Neural System

et al. 2021

View full text Add to dashboard Cite

show abstract

“…The purpose of this study is to understand the gettering mechanism of metal atoms (Fe, Ti, Ni, and Hf) by dopant (B and P) atoms by applying the "Hakoniwa" approach, which is based on the statistical thermodynamics and DFT proposed by Kamiyama et al 13 The key point of this approach is to take into account all possible structural supercells constructed by the fixed number of atoms of each species in accordance with the composition of the target material. The conservation of the total number of atoms enables the calculation of the probability of each structure and the average value of a material property for a given temperature by applying statistical thermodynamics.…”

mentioning

confidence: 99%

Density Functional Theory Study on Formation Energy and Diffusion Path of Metal Atom near Dopant in Si Crystals

yamada

Sueoka

2017

ECS J. Solid State Sci. Technol.

Self Cite

View full text Add to dashboard Cite

There is an increasing demand for "metal gettering" technology for removing metal impurities from the LSI active region. First principles calculation based on the density functional theory (DFT) is an effective tool for studying the gettering of the metals in Si crystals. In most cases, the calculated binding energy (E b ) of the gettering site (G s ) and a metal atom is used for the evaluation of the gettering. In order to understand the gettering mechanism at an atomic scale, the stability and the diffusion path of a metal atom in the vicinity of G s should be clarified. In this study, we used the "Hakoniwa" approach, which is based on the statistical thermodynamics and DFT proposed by Kamiyama et al. [Materials Science in Semiconductor Processing, 43, 209 (2016)], to understand the gettering mechanism by dopant (B and P) atoms. The existence probability of metal atoms (Fe, Ti, Ni, and Hf) at the 1 st -8 th tetrahedral (T)-sites in the vicinity of the dopant was obtained by using a Si 64-atoms supercell. The average E b of Fe-B and Ni-B are close to the experimental values. The thermal equilibrium concentrations of metal atoms near B atoms were evaluated. Useful data of thermal equilibrium concentrations of metal atoms in B doped p/p+ epitaxial wafers are also provided. Finally, the possible diffusion paths of a metal atom to a B atom are clarified by using the Linear Synchronous Transit-Quadratic Synchronous Transit method. The favorable diffusion path to a B atom depends on the metal atom. The results obtained in the present work should be useful for understanding the gettering mechanism at an atomic scale and also for improving the computer simulation of metal gettering based on the continuum model.

show abstract

Density functional theory study of stable configurations of substitutional and interstitial C and Sn atoms in Si and Ge crystals

Koyama

Sueoka

2017

Journal of Crystal Growth

View full text Add to dashboard Cite

The Hakoniwa method, an approach to predict material properties based on statistical thermodynamics and ab initio calculations

Cited by 14 publications

References 23 publications

Brain Model Based on the Canonical Ensemble with Functional MRI: A Thermodynamic Exploration of the Neural System

Brain Model Based on the Canonical Ensemble with Functional MRI: A Thermodynamic Exploration of the Neural System

Density Functional Theory Study on Formation Energy and Diffusion Path of Metal Atom near Dopant in Si Crystals

Density functional theory study of stable configurations of substitutional and interstitial C and Sn atoms in Si and Ge crystals

Contact Info

Product

Resources

About