دورية أكاديمية
Nuclear quantum effects on the high pressure melting of dense lithium
| العنوان: | Nuclear quantum effects on the high pressure melting of dense lithium |
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| المؤلفون: | Feng, Yexin, Chen, Ji, Alfe, Dario, Li, Xin-Zheng, Wang, Enge |
| المساهمون: | Feng, YX (reprint author), Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China., Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China., Peking Univ, Sch Phys, Beijing 100871, Peoples R China., UCL, London Ctr Nanotechnol, London WC1H 0AH, England., UCL, Dept Phys & Astron, London WC1E 6BT, England., UCL, Dept Earth Sci, London WC1E 6BT, England., Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. |
| المصدر: | EI ; PubMed ; SCI |
| بيانات النشر: | journal of chemical physics |
| سنة النشر: | 2015 |
| المجموعة: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| مصطلحات موضوعية: | MOLECULAR-DYNAMICS, FREE-ENERGY, METALLIC HYDROGEN, TEMPERATURE, SIMULATION, SUPERCONDUCTIVITY, TRANSITIONS, POTASSIUM, SODIUM, CURVE |
| الوصف: | Using a self-developed combination of the thermodynamic integration and the ab initio path-integral molecular dynamics methods, we quantitatively studied the influence of nuclear quantum effects (NQEs) on the melting of dense lithium at 45 GPa. We find that although the NQEs significantly change the free-energies of the competing solid and liquid phases, the melting temperature (T-m) is lowered by only similar to 15 K, with values obtained using both classical and quantum nuclei in close proximity to a new experiment. Besides this, a substantial narrowing of the solid/liquid free-energy differences close to T-m was observed, in alignment with a tendency that glassy states might form upon rapid cooling. This tendency was demonstrated by the dynamics of crystallization in the two-phase simulations, which helps to reconcile an important conflict between two recent experiments. This study presents a simple picture for the phase diagram of lithium under pressure. It also indicates that claims on the influence of NQEs on phase diagrams should be carefully made and the method adopted offers a robust solution for such quantitative analyses. (C) 2015 AIP Publishing LLC. ; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000349847000043&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Test ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; PubMed ; 5 ; ARTICLE ; d.alfe@ucl.ac.uk; xzli@pku.edu.cn ; 6 ; 064506 ; 142 |
| نوع الوثيقة: | journal/newspaper |
| اللغة: | English |
| تدمد: | 0021-9606 1089-7690 |
| العلاقة: | JOURNAL OF CHEMICAL PHYSICS.2015,142,(6).; 650229; http://hdl.handle.net/20.500.11897/147424Test; WOS:000349847000043 |
| DOI: | 10.1063/1.4907752 |
| الإتاحة: | https://doi.org/20.500.11897/147424Test https://doi.org/10.1063/1.4907752Test https://hdl.handle.net/20.500.11897/147424Test |
| رقم الانضمام: | edsbas.E6B94166 |
| قاعدة البيانات: | BASE |
| تدمد: | 00219606 10897690 |
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| DOI: | 10.1063/1.4907752 |