Several routes to the glassy states in the one component soft core system: revisited by molecular dynamics.
Several routes to the glassy states in the one component soft core system: revisited by molecular dynamics.
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单组分软核系统中通往玻璃态的几种途径：通过分子动力学重新审视。
DOI：
10.1063/1.3554378
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
A. Ueda
中科院分区：
文献类型：
--
作者：
J. Habasaki;A. Ueda
利用分子动力学模拟研究了对势φ(n)(r) = ε(σ∕r)(n) = 12的软核体系的玻璃化转变。利用可压缩系数PV/Nk(B)T=P / (ρ*)，它的相图可以表示为一个简化密度的函数，ρ∗= ρ(ε∕k(B)T)(3∕n)，其中ρ = n σ(3)∕V。在本工作中，从相图中的不稳定状态开始到玻璃态或晶体态的NVE弛豫已经被详细地重新审视，并与其他过程进行了比较。弛豫过程可以用动态压缩系数（PV/Nk(B)T）(T)（≡g(ρ(T) *)）在相图上的时间依赖性来表征。在某些情况下，g（ρ(t)*）达到相图中的一个晶体分支；然而，亚稳态在许多情况下被发现。通过相图中亚稳态的连接点，我们可以定义一个玻璃分支，其中粒子的动力学几乎是冻结的。在那里观察到的结构具有玻璃的共同特性。虽然在某些情况下观察到玻璃化过程和纳米化过程的重叠，但这些行为可以通过结构特征来区分。有几种通往玻璃分支的路线，我们认为它们都是玻璃过渡。
Molecular dynamics simulations have been performed to study the glass transition for the soft core system with a pair potential φ(n)(r) = ε(σ∕r)(n) of n = 12. Using the compressibility factor, PV/Nk(B)T=P̃(ρ*), its phase diagram can be represented as a function of a reduced density, ρ∗ = ρ(ε∕k(B)T)(3∕n), where ρ = Nσ(3)∕V. In the present work, NVE relaxations to the glassy or crystalline states starting from the unstable states in the phase diagram have been revisited in details and compared with other processes. Relaxation processes can be characterized by the time dependence of the dynamical compressibility factor (PV/Nk(B)T)(t) (≡g(ρ(t)*)) on the phase diagram. In some cases, g(ρ(t)*) reached a crystal branch in the phase diagram; however, metastable states are found in many cases. With connecting points for the metastable states in the phase diagram, we can define a glass branch where the dynamics of particles are almost frozen. The structures observed there have common properties characterized as glasses. Although overlaps of glass forming process and nanocrystallization process are observed in some cases, these behaviors are distinguishable to each other by the characteristics of structures. There are several routes to the glass branch and we suggest that all of them are the glass transition.
DOI：
10.1103/physreve.52.2681
发表时间：
1995-09
期刊：
Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
影响因子：
--
作者：
Habasaki;Okada;Hiwatari
通讯作者：
Habasaki;Okada;Hiwatari
DOI：
10.1073/pnas.1001040107
发表时间：
2010-08-10
影响因子：
11.1
作者：
Kawasaki, Takeshi;Tanaka, Hajime
通讯作者：
Tanaka, Hajime