GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

Abstract
Given the energy of a solid (E) as a function of the molecular volume (V), the gibbs program uses a quasi-harmonic Debye model to generate the Debye temperature Θ(V), obtains the non-equilibrium Gibbs function G ★(V;p,T), and minimizes G ★ to derive the thermal equation of state (EOS) V(p,T) and the chemical potential G(p,T) of the corresponding phase. Other macroscopic properties are also derived as a function of p and T from standard thermodynamic relations. The program focuses in obtaining...

Title of program: GIBBS
Catalogue Id: ADSY_v1_0

Nature of problem
Derivation of the static and thermal equation of state, chemical potential, and thermodynamic properties of a crystal from energy volume data only.

Versions of this program held in the CPC repository in Mendeley Data
ADSY_v1_0; GIBBS; 10.1016/j.comphy.2003.12.001

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
鉴于固体（E）的能量作为分子体积（V）的函数，Gibbs程序采用准谐波Debye模型以生成Debye温度Θ(V)，并由此获得非平衡Gibbs函数G★(V;p,T)，进而通过最小化G★以推导出对应相的热状态方程（EOS）V(p,T)及化学势G(p,T)。此外，根据标准热力学关系，尚有其他宏观性质作为p和T的函数被推导出来。该程序专注于获取……

程序名称：GIBBS
目录编号：ADSY_v1_0

问题性质
仅从能量体积数据推导晶体的静态和热状态方程、化学势及热力学性质。

Mendeley数据中CPC存储库中保存的此程序的版本
ADSY_v1_0; GIBBS; 10.1016/j.comphy.2003.12.001

该程序已从贝尔法斯特女王大学（1969-2018）持有的CPC程序库中导入。