We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutional chemical components are treated separately using chemical potentials and diffusion potentials, respectively. All interface excess quantities are derived using Cahns (1979) generalized excess method without resorting to geometric dividing surfaces. We present expressions for the interface free energy as an excess quantity and derive a generalized adsorption equation and an interface Gibbs-Helmholtz equation that does not contain the interface entropy. The interface stress tensor emerges naturally from the generalized adsorption equation as an appropriate excess over bulk stresses and is shown to be generally nonunique. Another interface property emerging from the generalized adsorption equation is the interface excess shear. This property is specific to coherent interfaces and represents the thermodynamic variable conjugate to the shear stress applied parallel to the interface. The theory reveals a number of Maxwell relations describing cross effects between thermal, chemical, and mechanical responses of coherent interfaces. In Part II of this work, this theory will be applied to atomistic computer simulations of grain boundaries.
Turing patterns on non-fluctuating surfaces under mechanical stresses
National Institute of Technology (KOSEN), Ibaraki College（茨城工业高等专门学校）；Argopilot Coorporation（Argopilot公司）；Institute for Liberal Arts, Institute of Science Tokyo（东京科学大学通识教育学院）；Department of Mathematics, Faculty of Science, Hokkaido University（北海道大学理学部数学系）；Institute of Fluid Science (IFS), Tohoku University（东北大学流体科学研究所）；ELyTMaX, CNRS-Universite de Lyon-Tohoku University（CNRS-里昂大学-东北大学 ELyTMaX）
Recently synthesized (Ti1-xMox)2AlC (0 < x < 0.20) solids solutions: Deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations
采用密度泛函理论研究了（Ti 1-xMox）2AlC（0 < x < 0.20）的结构、电子、力学和热力学性质.计算得到的晶格常数与实验值吻合较好。电子能带结构证实了金属性质。通过对能带结构、电子态密度和电荷密度分布的研究，证实了Mo取代对共价键的增强作用。弹性常数满足机械稳定性准则。共价键的强化导致机械性能的增强。（Ti_（1-x）Mox）_2AlC化合物具有脆性。通过对（Ti_（1-x）Mox）_2AlC的杨氏模量、压缩模量、剪切模量、泊松比以及剪切各向异性常数和普适各向异性因子的测定，揭示了（Ti_（1-x）Mox）_2AlC的各向异性本质。计算了不同Mo含量下（Ti_（1-x）Mox）_2AlC的德拜温度、最小热导率、Gruneisen参数和熔化温度。我们的计算值与报告值进行比较，如果可用的话。
Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: structural, electronic, mechanical, and thermodynamics properties
University of Cross River State（克罗斯河州立大学）；National Technical University “Kharkiv Polytechnic Institute”（哈尔科夫国立理工大学）；Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine（乌克兰国家科学院低温物理与工程维尔金研究所）
The structural, mechanical, electronic, optical and thermodynamic properties of t-X$_{3}$As$_{4}$ (X $=$ Si, Ge and Sn) by first-principles calculations
用第一性原理计算研究了四元结构的t-X $_{\mathrm{3}}$ As $_{\mathrm{4}}$（X $=$ Si，Ge，Sn）的结构、力学、电子、光学和热力学性质.我们的计算结果表明，这些化合物是机械和动力学稳定的。通过对弹性各向异性的研究，发现t-Sn $_{\mathrm{3}}$ As $_{\mathrm{4}}$的各向异性比t-Si $_{\mathrm{3}}$ As $_{\mathrm{4}}$和t-Ge $_{\mathrm{3}}$ As $_{\mathrm{4}}$的各向异性强。能带结构和态密度表明，t-X $_{\mathrm{3}}$ As $_{\mathrm{4}}$（Si，Ge，Sn）是窄带隙半导体.通过对电子密度差的分析，发现在t-X $_{\mathrm{3}}$ As $_{\mathrm{4}}$ As原子得到电子，X原子失去电子。计算的静态介电常数，$\varepsilon_{1} (0)$，分别为15.5，20.0和15.1 eV的t-X $_{\mathrm{3}}$ As $_{\mathrm{4}}$（X $=$ Si，Ge和Sn）。t-X $_{\mathrm{3}}$作为$_{\mathrm{4}}$的Dulong-Petit极限约为10 J mol $^{\mathrm{-1}}$ K $^{\mathrm{-…
Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
采用密度泛函理论和基于修正嵌入原子的力场方法对锂硅化物（LixSiy）的晶体热力学稳定相进行了研究，并与实验结果进行了比较.基于分子动力学的MEAM方法为大晶胞晶体结构的热力学性质计算提供了一个快速、准确的计算框架。除了包括Li、Li 12 Si 7、Li 7Si 3、Li 13 Si 4、Li 15 Si 4、Li 21 Si 5、Li 17 Si 4、Li 22 Si 5和Si的声子态密度、振动自由能和等容/等压比热容的热力学性质之外，还评价了如体积模量和弹性常数的机械性质。对于一个选定的相（Li_（13）Si_4），我们研究了温度依赖的声子态密度的影响及其对等压热容的影响。
Towards knowledge-based workflows: a semantic approach to atomistic simulations for mechanical and thermodynamic properties
Institute for Advanced Simulations – Materials Data Science and Informatics (IAS‑9)（先进模拟研究所——材料数据科学与信息学研究所）；Forschungszentrum Jülich GmbH（吕贝克研究所）；Institute of Metallurgy - Chair of Computational Material Sciences/Engineering（冶金研究所——计算材料科学与工程教授席位）；Technical University of Clausthal（克莱斯特哈尔技术大学）；Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)（先进材料模拟跨学科中心）；Ruhr-Universität Bochum（博德姆鲁尔-大学）；Bundesanstalt für Materialforschung und -prüfung（联邦材料研究所）
