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理解固體電解質(zhì)中的離子輸運(yùn)現(xiàn)象對于提高全固態(tài)電池、固體氧化物燃料電池、傳感器等各種固體器件的性能至關(guān)重要。特別是鋰離子全固態(tài)電池，由于其安全性問題，作為下一代電池已經(jīng)引起了人們的廣泛關(guān)注。

固態(tài)電池的關(guān)聯(lián)電導(dǎo)率：非平衡分子動力學(xué)

Fig. 1 Schematic representation of ionic conductivity calculations in conventional MD and CCD-NEMD. a Conventional MD: equilibrium?MD (left) and color-diffusion NEMD (right) and b CCD-NEMD: the color charge is defined on the basis of the charge valency of the chemical?units. For example, the color charges ci of Li+ and the Xx–-unit are denoted as +1 and –X, respectively. The conductivity considering the?ion–ion distinct correlation effect can be calculated faster using CCD-NEMD than EMD.

尋找具有高離子電導(dǎo)率的固體電解質(zhì)對于其性能的進(jìn)一步提升尤為關(guān)鍵，而原子模擬能夠準(zhǔn)確、快速地估計(jì)離子電導(dǎo)率，有助于材料設(shè)計(jì)。目前，從頭算分子動力學(xué)（AIMD）由于不需要擬合參數(shù)，是計(jì)算電導(dǎo)率最有效的工具。

Fig. 2 Crystal structure and transport property of Li10GeP2S12

然而，計(jì)算相關(guān)離子電導(dǎo)率的高成本迫使幾乎所有的從頭算分子動力學(xué)都依賴于能斯特-愛因斯坦（N-E）稀解近似，這忽略了互相關(guān)效應(yīng)?；陬伾珨U(kuò)散算法的非平衡分子動力學(xué)（CD-NEMD）可以加速N-E近似電導(dǎo)率的計(jì)算，但在避免依賴于N-E近似方面還有改進(jìn)的空間。

Fig. 3 Validation and efficiency of CCD-NEMD.

來自日本東京工業(yè)大學(xué)材料與化學(xué)工程學(xué)院的Ryoma Sasaki等人，將原有的CD-NEMD加以擴(kuò)展，開發(fā)了一種化學(xué)顏色擴(kuò)散非平衡分子動力學(xué)（CCD-NEMD）方法，能夠以比傳統(tǒng)MD更少的采樣步驟計(jì)算相關(guān)電導(dǎo)率。

Fig. 4 Temperature dependence and anisotropy of ionic conductivity.

CCD-NEMD可以很好地模擬典型固體電解質(zhì)Li₁₀GeP₂S₁₂和Li₇La₃Zr₂O₁₂的電導(dǎo)率。作者發(fā)現(xiàn)，CCD-NEMD的計(jì)算成本低、統(tǒng)計(jì)精度高并且比使用能斯特-愛因斯坦稀解近似的平衡分子動力學(xué)計(jì)算效率更高。作者也將CCD-NEMD應(yīng)用于Li₇La₃Zr₂O₁₂的晶界，證明了該方法適用于界面局域電導(dǎo)率的計(jì)算。

Fig. 5 Haven ratio HR = σdilute/σNEMD of LGPS along c-axis and in?ab-plane as a function of temperature, respectively.

他們進(jìn)一步發(fā)現(xiàn)，CCD-NEMD方法可以通過局部通量來估計(jì)界面離子的導(dǎo)電性，這對于增強(qiáng)復(fù)合材料的電導(dǎo)率和晶界電阻至關(guān)重要。本工作提出的CCD-NEMD有助于進(jìn)一步準(zhǔn)確理解離子相關(guān)效應(yīng)，并促進(jìn)固體器件的發(fā)展。該文近期發(fā)布于npj Computational Materials 9: 48 (2023).

Fig. 6 Structures and grain-boundary ionic conductivity of the?Σ3(112) grain boundary of LLZO.

Editorial Summary

Correlated conductivity solid-state batteries: Nonequilibrium molecular dynamics

Understanding ionic transport phenomena in solid electrolytes is fundamentally important for improving the performance of various solid devices, for example, all-solid-state batteries, solid oxide fuel cells, and sensors. In particular, Li-ion all-solid-state batteries have attracted considerable attention as next-generation batteries owing to their safety concerns. Finding solid electrolytes with a high ionic conductivity is crucial for further improvement, and atomistic simulations are required to enable accurate and fast estimation of ionic conductivities for the material design. Currently, ab initio molecular dynamics (AIMD) is the most effective tool for calculating the conductivity as they are free from fitting parameters. However, the high cost of computing correlated ionic conductivities has forced almost all ab initio molecular dynamics to rely on the Nernst–Einstein (N–E) dilute-solution approximation, which ignores the cross-correlation effect. The color-diffusion algorithm-based nonequilibrium molecular dynamics (CD-NEMD) has been applied to accelerate the calculations of N–E approximated conductivity. However, there is room for improvement to avoid the reliance on N–E approximation. In this work, Ryoma Sasaki et al from the School of Materials and Chemical Technology, Tokyo Institute of Technology, extended the CD-NEMD and developed a chemical color-diffusion nonequilibrium molecular dynamics (CCD-NEMD) method, which enables to calculate the correlated conductivities with fewer sampling steps than the conventional MD. CCD-NEMD was demonstrated to well evaluate the conductivities in the representative solid electrolyte bulk Li₁₀GeP₂S₁₂?and Li₇La₃Zr₂O₁₂. The results showed that CCD-NEMD leads to low computational cost with high statistical accuracy and is more efficient than the equilibrium molecular dynamics using N–E approximation. The authors also applied CCD-NEMD to the grain boundary of Li₇La₃Zr₂O₁₂and demonstrated its applicability for calculating interfacial local conductivities. This indicates that it can also be employed to estimate interfacial ionic conduction using the local flux, which is essential for enhanced conductivity in composites and grain-boundary resistance. CCD-NEMD can provide further accurate understanding of ionics with ionic correlations and promote developing solid devices.?This article was recently published in npj Computational Materials 9: 48 (2023).

原文Abstract及其翻譯

Nonequilibrium molecular dynamics for accelerated computation of ion–ion correlated conductivity beyond Nernst–Einstein limitation?(超越能斯特-愛因斯坦限制的非平衡分子動力學(xué)加速計(jì)算離子-離子關(guān)聯(lián)電導(dǎo)率)

Ryoma Sasaki, Bo Gao,Taro Hitosugi & Yoshitaka Tateyama

Abstract Condensed matters with high ionic conductivities are crucial in various solid devices such as solid-state batteries. The conduction is characterized by the cooperative ionic motion associated with the high carrier density. However, the high cost of computing correlated ionic conductivities has forced almost all ab initio molecular dynamics (MD) to rely on the Nernst–Einstein dilute-solution approximation, which ignores the cross-correlation effect. Here we develop a chemical color-diffusion nonequilibrium MD (CCD-NEMD) method, which enables to calculate the correlated conductivities with fewer sampling steps than the conventional MD. This CCD-NEMD is demonstrated to well evaluate the conductivities in the representative solid electrolyte bulk Li₁₀GeP₂S₁₂and Li₇La₃Zr₂O₁₂. We also applied CCD-NEMD to the grain boundary of Li₇La₃Zr₂O₁₂and demonstrated its applicability for calculating interfacial local conductivities, which is essential for investigating grain boundaries and composite electrolytes. CCD-NEMD can provide further accurate understanding of ionics with ionic correlations and promote developing solid devices.

摘要具有高離子電導(dǎo)率的凝聚態(tài)物質(zhì)在固態(tài)電池等各種固體器件中至關(guān)重要。導(dǎo)電性可通過與高載流子密度相關(guān)的協(xié)同離子運(yùn)動表征。然而，計(jì)算相關(guān)離子電導(dǎo)率的高成本迫使幾乎所有的從頭算分子動力學(xué)（MD）都依賴于能斯特-愛因斯坦稀解近似，這忽略了互相關(guān)聯(lián)效應(yīng)。這里，我們開發(fā)了一套化學(xué)顏色擴(kuò)散非平衡MD（CCD-NEMD）方法，該方法能夠以比傳統(tǒng)MD更少的采樣步驟計(jì)算關(guān)聯(lián)電導(dǎo)率。CCD-NEMD可以很好地評估典型固體電解質(zhì)Li₁₀GeP₂S₁₂和Li₇La₃Zr₂O₁₂的電導(dǎo)率。我們也將CCD-NEMD應(yīng)用于Li₇La₃Zr₂O₁₂的晶界，證明了該方法適用于界面局域電導(dǎo)率的計(jì)算，這對研究晶界和復(fù)合電解質(zhì)至關(guān)重要。CCD-NEMD有助于進(jìn)一步準(zhǔn)確理解離子相關(guān)效應(yīng)，并促進(jìn)固體器件的發(fā)展。

原創(chuàng)文章，作者：計(jì)算搬磚工程師，如若轉(zhuǎn)載，請注明來源華算科技，注明出處：http://m.xiubac.cn/index.php/2023/12/01/2c02b17008/

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固態(tài)電池的關(guān)聯(lián)電導(dǎo)率：非平衡分子動力學(xué)

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