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首页> 外文期刊>The Journal of Chemical Physics >Thermodynamics of a soft disk glass: The role of configurational constraints
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Thermodynamics of a soft disk glass: The role of configurational constraints

机译:软盘玻璃的热力学:构造约束的作用

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Monte Carlo calculations of the specific heat of a model glass have been carried out to determine the thermodynamic consequences of the configurational constraints required to define a single glass state. Three different configurational constrains were employed . Using a cell model, we find a steady decr ease in the heat capacity C_V with increasing temperature indicating a significant anharmonic behavior in the soft disk glass. If, instead, we constrain the particle flucturations to uncoupled instantaneous normal modes (INM's) ,we find that the heat capacity is almost independent of used. To resolve this contradiction , we employ a tether constraint and find reasonable agreement with the cell model results. We conclude (i) that the harmonic behavior under the INM constraint is an artifact arising from the arbitrary restrictions on particle motions, and (ii) that the soft disk glass is an anharmonic solid with a heat capacity that decreases on heating along an isobar .
机译:已经进行了模型玻璃比热的蒙特卡洛计算,以确定定义单个玻璃状态所需的构造约束的热力学结果。三种不同的构型约束被采用。使用单元模型,我们发现随着温度的升高,热容C_V稳定降低,这表明软盘玻璃具有明显的非谐行为。相反,如果我们将粒子的运动约束为非耦合的瞬时法向模(INM's),我们发现热容几乎与所使用的无关。为了解决这一矛盾,我们采用系绳约束,并与单元模型结果找到合理的一致性。我们得出的结论是(i)在INM约束下的谐波行为是由对粒子运动的任意限制引起的伪影,并且(ii)软盘玻璃是非谐固体,其热容在沿等压线加热时会降低。

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