We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive atmospheres. Its purpose is to determine in an automated fashion equilibrium phase diagrams for a given potential-energy surface (PES) and for any observable sampled in the grand-canonical ensemble. The approach enables an unbiased sampling of the phase space and is embarrassingly parallel. It is demonstrated for a model of Lennard-Jones system describing a surface in contact with a gas phase. Furthermore, the algorithm is applied to Si$_M$ clusters ($M=2, 4$) in contact with an H$_{2}$ atmosphere, with all interactions described at the \textit{ab initio} level, i.e., via density-functional theory, with the PBE gradient-corrected exchange-correlation functional. We identify the most thermodynamically stable phases at finite $T, p$(H$_{2}$) conditions.
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
Anharmonicity changes the solid solubility of an alloy at high temperatures
我们已经开发了一种方法，以准确和有效地确定作为温度和体积的函数的替代合金的第一性原理的振动自由能。以Ti $_{1-x}$ Al $_x$ N合金为模型体系，通过寻找自由能的全局最小值，对应于该体系的真实平衡态，计算了等结构相图。我们证明了非谐贡献和混合焓的温度依赖性对Ti $_{1-x}$ Al $_x$ N合金的计算相图具有决定性的影响，使可混性间隙的最大温度从6560 K降低到2860 K。我们对热时效Ti $_{0.5}$ Al $_{0.5}$ N合金的局部化学成分测量结果与计算相图一致。
Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO$_3$
Valence fluctuations in Sn(Pb)$_2$P$_2$S$_6$ ferroelectrics
Sn（Pb）$_2$ P $_2$ S $_6$半导体中与磷离子$P^{4+} + P^{4+}\rightarrow P^{3+} + P^{5+}$的电荷交换有关的价态涨落是铁电态和量子顺电态的起源。它们涉及SnPS $_3$或PbPS $_3$结构基团的再充电，其可以表示为晶格中的半填充位点。Sn $_2$ P $_2$ S $_6$化合物的温度-压力相图和（Pb $_y$ Sn $_{1-y}$）$_2$ P $_2$ S $_6$混晶，其包括三临界点并且其中相变的温度降低到0 K，以及在量子顺电态冷却时低能光学声子的软化和介电极化率的上升用GGA电子和声子计算方法分析了Pb $_2$ P $_2$ S $_6$，并与电子关联模型进行了比较.建立了非简谐量子振子模型，用于描述介电常数的相图和温度依赖关系。
Machine learning model for efficient nonthermal tuning of the charge density wave in monolayer NbSe$_2$
Ruđer Bošković Institute（鲁德·博什科维奇研究所）；Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università degli Studi di Modena e Reggio Emilia（摩德纳和雷焦艾米利亚大学物理、信息和数学科学系）；CNR NANO S3（意大利国家研究委员会纳米S3研究所）；Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford（牛津大学化学系无机化学实验室）；Centre for Advanced Laser Techniques, Institute of Physics, Zagreb（萨格勒布物理研究所先进激光技术研究中心）
