Generalized approach for rapid entropy calculation of liquids and solids
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is composed of three components. The electronic entropy is determi...
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| Format: | Article |
| Language: | English |
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American Physical Society
2025-02-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.7.L012030 |
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| _version_ | 1825202065234722816 |
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| author | Qi-Jun Hong Zi-Kui Liu |
| author_facet | Qi-Jun Hong Zi-Kui Liu |
| author_sort | Qi-Jun Hong |
| collection | DOAJ |
| description | We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is composed of three components. The electronic entropy is determined through the temporal average acquired from density functional theory MD simulations. The vibrational entropy, typically the predominant contributor to the total entropy, even within the liquid state, is evaluated by computing the phonon density of states via the velocity autocorrelation function. The most arduous component to quantify, the configurational entropy, is assessed by probability analysis of the local structural arrangement and atomic distribution. We illustrate, through a variety of examples, that this method is both a versatile and valid technique for characterizing the thermodynamic states of both solids and liquids. Furthermore, this method is employed to expedite the calculation of melting temperatures, demonstrating its practical utility in computational thermodynamics. |
| format | Article |
| id | doaj-art-5c971a5915ea432994fd1ccc21822b5e |
| institution | Kabale University |
| issn | 2643-1564 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj-art-5c971a5915ea432994fd1ccc21822b5e2025-02-07T15:01:52ZengAmerican Physical SocietyPhysical Review Research2643-15642025-02-0171L01203010.1103/PhysRevResearch.7.L012030Generalized approach for rapid entropy calculation of liquids and solidsQi-Jun HongZi-Kui LiuWe build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is composed of three components. The electronic entropy is determined through the temporal average acquired from density functional theory MD simulations. The vibrational entropy, typically the predominant contributor to the total entropy, even within the liquid state, is evaluated by computing the phonon density of states via the velocity autocorrelation function. The most arduous component to quantify, the configurational entropy, is assessed by probability analysis of the local structural arrangement and atomic distribution. We illustrate, through a variety of examples, that this method is both a versatile and valid technique for characterizing the thermodynamic states of both solids and liquids. Furthermore, this method is employed to expedite the calculation of melting temperatures, demonstrating its practical utility in computational thermodynamics.http://doi.org/10.1103/PhysRevResearch.7.L012030 |
| spellingShingle | Qi-Jun Hong Zi-Kui Liu Generalized approach for rapid entropy calculation of liquids and solids Physical Review Research |
| title | Generalized approach for rapid entropy calculation of liquids and solids |
| title_full | Generalized approach for rapid entropy calculation of liquids and solids |
| title_fullStr | Generalized approach for rapid entropy calculation of liquids and solids |
| title_full_unstemmed | Generalized approach for rapid entropy calculation of liquids and solids |
| title_short | Generalized approach for rapid entropy calculation of liquids and solids |
| title_sort | generalized approach for rapid entropy calculation of liquids and solids |
| url | http://doi.org/10.1103/PhysRevResearch.7.L012030 |
| work_keys_str_mv | AT qijunhong generalizedapproachforrapidentropycalculationofliquidsandsolids AT zikuiliu generalizedapproachforrapidentropycalculationofliquidsandsolids |