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arxiv: 1907.10151 · v1 · pith:D6P2BSDVnew · submitted 2019-07-22 · 💻 cs.CE · cond-mat.mtrl-sci

Calculating phase diagrams with ATAT

Martin B\"aker This is my paper

Pith reviewed 2026-05-24 17:51 UTC · model grok-4.3

classification 💻 cs.CE cond-mat.mtrl-sci
keywords ATATphase diagramscluster expansionsemc2phbmapstutorialcomputational materials
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The pith

Collected notes from personal experimentation offer guidance on using ATAT tools for phase diagram calculations.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper assembles an informal set of notes on selected aspects of phase diagram work with the ATAT package. It covers the emc2 and phb tools for producing the diagrams themselves and the maps tool for building the underlying cluster expansions. The notes originate solely from the author's direct trials with the software rather than from any systematic or official source. A reader might value them as a practical starting point when official documentation leaves gaps in usage details.

Core claim

This document is a short and informal tutorial on some aspects of calculating phase diagrams with the ATAT-tools emc2 and phb and on creating cluster expansions with maps. It is neither complete, nor in any way an official document, but mainly a set of collected notes taken during experimentation with ATAT.

What carries the argument

The ATAT tools emc2 and phb for phase diagram calculations together with maps for cluster expansions, described through the author's collected usage notes.

If this is right

  • Users can apply the described steps with emc2 and phb to generate phase diagrams from cluster expansions.
  • The notes on maps can assist in setting up cluster expansions that feed into the phase diagram tools.
  • The informal format allows readers to adapt the guidance to their own computational setups without requiring complete official documentation.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Community contributions of similar notes could fill documentation gaps for other specialized materials-science codes.
  • Cross-checking the notes against current versions of ATAT would test whether the guidance remains valid after software updates.
  • Readers might combine these notes with official manuals to create more complete personal workflows.

Load-bearing premise

The author's personal experimentation produced accurate and transferable guidance for other users of the same software tools.

What would settle it

A reader who follows the provided notes step by step obtains phase diagrams or cluster expansions that differ systematically from independently verified results for the same input systems.

Figures

Figures reproduced from arXiv: 1907.10151 by Martin B\"aker.

Figure 1
Figure 1. Figure 1: Phase diagram for the simple system of non-mixing species. Left: initial [PITH_FULL_IMAGE:figures/full_fig_p006_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: Left: Running emc2 on the simple system. The points looked at by emc2 should all be in the one-phase region, so the boundary of these points gives a hint of the phase boundary. Right: Adding a run with tstat=0. If there are only two ground states, the only correction performed is to shift mu so that mu=0 stabilizes a two-phase equilibrium between the two ground states. So in our case, the phase transition … view at source ↗
Figure 3
Figure 3. Figure 3: Left: potential φ vs. concentration and temperature; plotted with gnuplot Right: Plot of φ vs. µ and T to show the phase transition at µ = 0. "emc-12.out" using (($4+1)/2):1:5 This plots the potential F − µx versus the concentration and the temperature. You expect to see a surface with gaps (in the concentration region where two phases are in equilibrium) as shown in fig. 3. To see the phase transition, we… view at source ↗
Figure 4
Figure 4. Figure 4: Left: Downwards run using phb from the center point from the emc2- output with three different starting temperatures Right: Using a starting point from the downwards runs to run upwards again. where z is the coordination number. (According to [8, ex. 5.10], for a binary system in zeroth order, the temperature is Ω/2kB regardless of lattice structure.) For my data (z = 6, ΩAB = 12, k = 8,617 · 10−5 in units… view at source ↗
Figure 5
Figure 5. Figure 5: Structures of the three phases. and similarly for the other phases. The -g2c-switch tells emc2 to report quantities for the canonical ensemble; column 3 is thus the energy per atom. This is 2.4 (in our units): Each atom has six nearest-neighbour bonds with energy +1 and six next-nearest neighbour bonds with energy −0.2, resulting in an energy of 4.8 which needs to be divided by 2 to avoid double-counting o… view at source ↗
Figure 6
Figure 6. Figure 6: Left: Calculation of the phase diagram with [PITH_FULL_IMAGE:figures/full_fig_p016_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: Stable structures with concentrations of 0.75 and 0.875. [PITH_FULL_IMAGE:figures/full_fig_p017_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: ATAT calculation result plotted with mapsrep for the NiAl system. and then maps runs and creates configurations. The maps output is again ex￾plained well in the manual. Note that you can find the ground states of the system not only in gs_str.out in the same format as before, but also in gs.out where the structure number (number of the subdirectory) is given. (So if you want to visualise the ground states,… view at source ↗
Figure 9
Figure 9. Figure 9: Calculated Ni-rich part of the Ni-Al phase diagram. The orange line [PITH_FULL_IMAGE:figures/full_fig_p023_9.png] view at source ↗
Figure 10
Figure 10. Figure 10: Calculated force-distance relation (linear fit) from [PITH_FULL_IMAGE:figures/full_fig_p025_10.png] view at source ↗
Figure 11
Figure 11. Figure 11: Phase diagram calculated with phb using temperature-dependent co￾efficients with phonon and electron contributions. For low temperatures, the temperature-dependent coefficients are similar to those in eci.out as they should be: teci.out eci.out -0.392042 -0.425542 -0.057159 -0.044139 0.116381 0.118159 -0.004468 -0.004468 0.003976 0.003991 -0.00671667 -0.006715 -0.00670783 -0.006762 -0.0044705 -0.004538 -0… view at source ↗
read the original abstract

This document is a short and informal tutorial on some aspects of calculating phase diagrams with the ATAT-tools emc2 and phb and on creating cluster expansions with maps. It is neither complete, nor in any way an official document, but mainly a set of collected notes I took during experimentation with ATAT.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

1 major / 0 minor

Summary. The manuscript is a short informal set of personal notes on aspects of using the ATAT tools emc2 and phb to calculate phase diagrams and maps to create cluster expansions. It explicitly disclaims completeness or official status and presents itself solely as collected notes from the author's experimentation.

Significance. If the notes accurately capture the author's runs with the named tools, they could offer anecdotal practical guidance to other ATAT users. However, the absence of any formal claims, derivations, validation, or systematic coverage limits any potential significance to the computational engineering literature.

major comments (1)
  1. The manuscript contains no scientific claims, equations, data, or derivations (as stated in the abstract and confirmed by the document's self-description), rendering it outside the scope of a peer-reviewed journal article in cs.CE.

Simulated Author's Rebuttal

1 responses · 0 unresolved

We thank the referee for the review. The manuscript is explicitly framed as informal collected notes, as stated in the abstract.

read point-by-point responses

  1. Referee: The manuscript contains no scientific claims, equations, data, or derivations (as stated in the abstract and confirmed by the document's self-description), rendering it outside the scope of a peer-reviewed journal article in cs.CE.

    Authors: We agree that the manuscript presents no new scientific claims, equations, data, or derivations, consistent with its description as a short informal tutorial of personal notes on using the ATAT tools. Its intended contribution is practical guidance based on the author's experimentation, which may assist other users of these established codes in computational phase diagram calculations. While we acknowledge this format differs from a standard research article, similar user-oriented notes on specialized software have appeared in the computational engineering literature to fill gaps not covered by official documentation. revision: no

Circularity Check

0 steps flagged

No significant circularity: informal notes without derivations or claims

full rationale

The manuscript is explicitly an informal collection of personal notes from the author's experimentation with ATAT tools (emc2, phb, maps), with no formal derivations, equations, predictions, fitted parameters, or assertions of general accuracy. No load-bearing steps exist that could reduce to self-definition, fitted inputs, or self-citations; the document requires only that the notes reflect the author's runs, which is self-contained by construction.

Axiom & Free-Parameter Ledger

0 free parameters · 0 axioms · 0 invented entities

No central scientific claim exists, so the ledger is empty; the document is a tutorial on software usage rather than a derivation.

pith-pipeline@v0.9.0 · 5556 in / 938 out tokens · 19399 ms · 2026-05-24T17:51:17.077363+00:00 · methodology

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Reference graph

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